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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:00 UTC

Update Date

2021-09-14 15:48:15 UTC

HMDB ID

HMDB0012206

Secondary Accession Numbers

HMDB12206

Metabolite Identification

Common Name

CMP-N-glycoloylneuraminate

Description

CMP-N-glycoloylneuraminate, also known as CMP-N-glycoloylneuraminic acid, belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). CMP-N-glycoloylneuraminate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make CMP-N-glycoloylneuraminate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on CMP-N-glycoloylneuraminate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241203502D          

 42 44  0  0  1  0            999 V2000
    4.1499  -14.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499  -15.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -14.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -15.8456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7210  -14.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7210  -15.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960  -14.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835  -15.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835  -13.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -13.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -16.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644  -15.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644  -16.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788  -17.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788  -17.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499  -17.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644  -14.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5788  -14.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644  -13.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788  -15.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933  -14.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078  -14.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223  -14.1956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098  -13.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368  -13.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513  -14.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9519  -12.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194  -14.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7590  -12.7911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1715  -13.5056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0945  -12.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096  -11.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150  -11.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452  -10.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2506  -11.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657  -10.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7910  -14.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9919  -13.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891  -11.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -9.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  7  2  0  0  0  0
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  4 11  1  1  0  0  0
 12  2  1  0  0  0  0
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  1 17  1  1  0  0  0
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 30 39  1  6  0  0  0
 32 40  1  6  0  0  0
 41 34  2  0  0  0  0
 42 38  1  0  0  0  0
M  END

HMDB0012206
     RDKit          3D
CMP-N-glycoloylneuraminate
 73 75  0  0  0  0  0  0  0  0999 V2000
   12.0212    0.5245   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    0.2702   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390    0.1567   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880   -0.0928   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.2261    0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -0.4815    0.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7875   -0.8016   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.9337    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4129   -0.9555   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.0871   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -1.1182   -1.2819 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9290   -2.4613   -2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.1527   -2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.9581   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    0.3641   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1442    0.2277    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4615    0.3315   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    0.4035    0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6657    0.0127    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -0.7385    2.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0893   -0.0470    3.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -1.9843    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -2.2517    3.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -2.9129    1.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.1312    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -1.2713   -0.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7057   -2.3601   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.0443   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.0617   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519    1.7587   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463    1.4983   -2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4936    2.7837   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024    3.3515   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    0.3340    1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8889    0.0243    2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.7689    1.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1650    1.0389    2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.1115    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.2263    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    0.1295    1.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    1.1841   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1215    0.2668   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -0.1777   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2839    0.2845    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.1973    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -2.1436    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.4669    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4815   -1.3302   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -3.0510   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -0.0665   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437    1.2839    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    3.5709   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169    2.3235   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031    2.7919   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.0941    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6148    1.9301    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 67  1  0
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 36 70  1  6
 37 71  1  0
 38 72  1  6
 39 73  1  0
M  END

  Mrv0541 02241203502D          

 42 44  0  0  1  0            999 V2000
    4.1499  -14.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499  -15.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -14.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -15.8456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7210  -14.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7210  -15.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960  -14.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835  -15.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835  -13.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085  -13.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -16.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644  -15.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644  -16.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0078  -14.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9519  -12.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194  -14.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7590  -12.7911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1715  -13.5056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0945  -12.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096  -11.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150  -11.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452  -10.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2506  -11.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657  -10.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7910  -14.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9919  -13.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891  -11.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1012   -9.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  5  7  1  1  0  0  0
  5 10  1  6  0  0  0
  4 11  1  1  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
  1 17  1  1  0  0  0
 18 17  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 22 23  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 28 27  1  1  0  0  0
 34 33  1  0  0  0  0
 33 35  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  2  0  0  0  0
 38 37  1  0  0  0  0
 31 33  1  1  0  0  0
 30 39  1  6  0  0  0
 32 40  1  6  0  0  0
 41 34  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012206

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13-,14+,15+,16+,17+,20-/m0/s1

> <INCHI_KEY>
AOOQVSNKZOZOHI-LBTQWYOJSA-N

> <FORMULA>
C20H31N4O17P

> <MOLECULAR_WEIGHT>
630.4505

> <EXACT_MASS>
630.142182098

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20226765690016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-6.405731089333334

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9576030007671292

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8422131895896792

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7667536507698663

> <JCHEM_POLAR_SURFACE_AREA>
340.91999999999996

> <JCHEM_REFRACTIVITY>
127.12229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6R)-6-[(1S,2S)-3-({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012206
     RDKit          3D
CMP-N-glycoloylneuraminate
 73 75  0  0  0  0  0  0  0  0999 V2000
   12.0212    0.5245   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    0.2702   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390    0.1567   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880   -0.0928   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.2261    0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -0.4815    0.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7875   -0.8016   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.9337    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4129   -0.9555   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.0871   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -1.1182   -1.2819 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9290   -2.4613   -2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.1527   -2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.9581   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    0.3641   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6086    0.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1442    0.2277    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.0932   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4615    0.3315   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    0.4035    0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6657    0.0127    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -0.7385    2.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0893   -0.0470    3.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -1.9843    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -2.2517    3.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -2.9129    1.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.1312    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -1.2713   -0.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7057   -2.3601   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.0443   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.0617   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519    1.7587   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463    1.4983   -2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4936    2.7837   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024    3.3515   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    0.3340    1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8889    0.0243    2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.7689    1.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1650    1.0389    2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.1115    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.2263    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    0.1295    1.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    1.1841   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7388    0.0261    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215    0.2668   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -0.1777   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.2870    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -1.8429    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.8252   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.0048   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    0.9076   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.7742   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    0.9633    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.7016    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.3437    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -1.1777   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.2952   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.5277    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    0.2845    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.1973    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -2.1436    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.4669    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4815   -1.3302   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -3.0510   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -0.0665   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437    1.2839    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    3.5709   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169    2.3235   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031    2.7919   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.0941    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.9054    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    1.6051    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.9301    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  2  0
 40 42  1  0
 42  2  2  0
 38  6  1  0
 30 20  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  8 48  1  1
  9 49  1  0
  9 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 17 55  1  0
 18 56  1  6
 19 57  1  0
 20 58  1  1
 23 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  6
 29 64  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 38 72  1  6
 39 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.746 -27.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.746 -28.808   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.413 -26.498   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.413 -29.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.079 -27.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.079 -28.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.539 -27.268   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.769 -28.602   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.769 -25.935   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.309 -25.935   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.413 -31.118   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       9.080 -29.578   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.080 -31.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.414 -31.888   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.414 -33.428   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.746 -31.888   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.080 -26.498   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.414 -27.268   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.080 -24.958   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.414 -28.808   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.747 -26.498   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.081 -27.268   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      14.415 -26.498   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      15.185 -27.832   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.645 -25.165   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.749 -25.728   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.082 -26.498   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.416 -25.728   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.577 -24.197   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.823 -26.355   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.083 -23.877   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.853 -25.210   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      20.710 -22.470   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      19.805 -21.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.241 -22.309   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      20.431 -19.817   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      22.868 -20.902   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.963 -19.656   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.143 -27.861   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      22.385 -25.371   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.273 -21.385   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      22.589 -18.249   0.000  0.00  0.00           N+0
CONECT    1    2    3   17                                                  
CONECT    2    1    4   12                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   11                                                  
CONECT    5    3    6    7   10                                             
CONECT    6    4    5                                                       
CONECT    7    8    9    5                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    1   18   19                                                  
CONECT   18   17   20   21                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   25   26   22                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   29   30   27                                                  
CONECT   29   28   31                                                       
CONECT   30   28   32   39                                                  
CONECT   31   29   32   33                                                  
CONECT   32   30   31   40                                                  
CONECT   33   34   35   31                                                  
CONECT   34   33   36   41                                                  
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   38                                                       
CONECT   38   36   37   42                                                  
CONECT   39   30                                                            
CONECT   40   32                                                            
CONECT   41   34                                                            
CONECT   42   38                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0012206
HETATM    1  N1  UNL     1      12.021   0.524  -0.403  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.640   0.270  -0.147  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.739   0.157  -1.194  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.388  -0.093  -0.927  1.00  0.00           C  
HETATM    5  N2  UNL     1       7.940  -0.226   0.333  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.572  -0.481   0.673  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.788  -0.802  -0.434  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.527  -0.934   0.163  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.413  -0.955  -0.854  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.221  -1.087  -0.181  1.00  0.00           O  
HETATM   11  P1  UNL     1       0.915  -1.118  -1.282  1.00  0.00           P  
HETATM   12  O3  UNL     1       0.929  -2.461  -2.004  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.149   0.153  -2.367  1.00  0.00           O  
HETATM   14  O5  UNL     1      -0.552  -0.958  -0.480  1.00  0.00           O  
HETATM   15  C7  UNL     1      -0.945   0.364  -0.506  1.00  0.00           C  
HETATM   16  C8  UNL     1      -2.254   0.609   0.190  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.144   0.228   1.526  1.00  0.00           O  
HETATM   18  C9  UNL     1      -3.409  -0.093  -0.494  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.461   0.332  -1.820  1.00  0.00           O  
HETATM   20  C10 UNL     1      -4.687   0.403   0.196  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.666   0.013   1.467  1.00  0.00           O  
HETATM   22  C11 UNL     1      -5.610  -0.738   2.022  1.00  0.00           C  
HETATM   23  O9  UNL     1      -6.089  -0.047   3.166  1.00  0.00           O  
HETATM   24  C12 UNL     1      -4.962  -1.984   2.567  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.918  -2.252   3.794  1.00  0.00           O  
HETATM   26  O11 UNL     1      -4.372  -2.913   1.717  1.00  0.00           O  
HETATM   27  C13 UNL     1      -6.801  -1.131   1.250  1.00  0.00           C  
HETATM   28  C14 UNL     1      -6.500  -1.271  -0.210  1.00  0.00           C  
HETATM   29  O12 UNL     1      -5.706  -2.360  -0.482  1.00  0.00           O  
HETATM   30  C15 UNL     1      -5.877   0.044  -0.633  1.00  0.00           C  
HETATM   31  N3  UNL     1      -6.902   1.062  -0.498  1.00  0.00           N  
HETATM   32  C16 UNL     1      -7.452   1.759  -1.593  1.00  0.00           C  
HETATM   33  O13 UNL     1      -7.046   1.498  -2.747  1.00  0.00           O  
HETATM   34  C17 UNL     1      -8.494   2.784  -1.386  1.00  0.00           C  
HETATM   35  O14 UNL     1      -8.902   3.351  -2.592  1.00  0.00           O  
HETATM   36  C18 UNL     1       4.393   0.334   1.009  1.00  0.00           C  
HETATM   37  O15 UNL     1       3.889   0.024   2.257  1.00  0.00           O  
HETATM   38  C19 UNL     1       5.852   0.769   1.178  1.00  0.00           C  
HETATM   39  O16 UNL     1       6.165   1.039   2.492  1.00  0.00           O  
HETATM   40  C20 UNL     1       8.833  -0.111   1.324  1.00  0.00           C  
HETATM   41  O17 UNL     1       8.476  -0.226   2.528  1.00  0.00           O  
HETATM   42  N4  UNL     1      10.145   0.130   1.097  1.00  0.00           N  
HETATM   43  H1  UNL     1      12.356   1.184  -1.125  1.00  0.00           H  
HETATM   44  H2  UNL     1      12.739   0.026   0.161  1.00  0.00           H  
HETATM   45  H3  UNL     1      10.122   0.267  -2.186  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.706  -0.178  -1.747  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.511  -1.287   1.414  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.490  -1.843   0.798  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.620  -1.825  -1.535  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.436  -0.005  -1.423  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.515   0.908  -1.875  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.009   0.774  -1.531  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.176   0.963   0.023  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.443   1.702   0.179  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.246   0.344   1.890  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.322  -1.178  -0.475  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.218   1.295  -1.900  1.00  0.00           H  
HETATM   58  H16 UNL     1      -4.599   1.528   0.155  1.00  0.00           H  
HETATM   59  H17 UNL     1      -5.284   0.285   3.668  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.405  -3.197   1.802  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.152  -2.144   1.602  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.675  -0.467   1.412  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.482  -1.330  -0.758  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.282  -3.051  -0.919  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.628  -0.066  -1.713  1.00  0.00           H  
HETATM   66  H24 UNL     1      -7.244   1.284   0.459  1.00  0.00           H  
HETATM   67  H25 UNL     1      -8.184   3.571  -0.670  1.00  0.00           H  
HETATM   68  H26 UNL     1      -9.417   2.324  -0.929  1.00  0.00           H  
HETATM   69  H27 UNL     1      -9.603   2.792  -2.966  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.801   1.094   0.465  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.132  -0.905   2.471  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.083   1.605   0.484  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.615   1.930   2.523  1.00  0.00           H  
CONECT    1    2   43   44
CONECT    2    3   42   42
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6   40
CONECT    6    7   38   47
CONECT    7    8
CONECT    8    9   36   48
CONECT    9   10   49   50
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   51
CONECT   14   15
CONECT   15   16   52   53
CONECT   16   17   18   54
CONECT   17   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   30   58
CONECT   21   22
CONECT   22   23   24   27
CONECT   23   59
CONECT   24   25   25   26
CONECT   26   60
CONECT   27   28   61   62
CONECT   28   29   30   63
CONECT   29   64
CONECT   30   31   65
CONECT   31   32   66
CONECT   32   33   33   34
CONECT   34   35   67   68
CONECT   35   69
CONECT   36   37   38   70
CONECT   37   71
CONECT   38   39   72
CONECT   39   73
CONECT   40   41   41   42
END

HMDB0012206
     RDKit          3D
CMP-N-glycoloylneuraminate
 73 75  0  0  0  0  0  0  0  0999 V2000
   12.0212    0.5245   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    0.2702   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390    0.1567   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880   -0.0928   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -0.2261    0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -0.4815    0.6726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7875   -0.8016   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.9337    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4129   -0.9555   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.0871   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -1.1182   -1.2819 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9290   -2.4613   -2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.1527   -2.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.9581   -0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    0.3641   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6086    0.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1442    0.2277    1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.0932   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4615    0.3315   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    0.4035    0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6657    0.0127    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -0.7385    2.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0893   -0.0470    3.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -1.9843    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -2.2517    3.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -2.9129    1.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -1.1312    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000   -1.2713   -0.2101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7057   -2.3601   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.0443   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    1.0617   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519    1.7587   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463    1.4983   -2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4936    2.7837   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024    3.3515   -2.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    0.3340    1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8889    0.0243    2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    0.7689    1.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1650    1.0389    2.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.1115    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.2263    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    0.1295    1.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    1.1841   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7388    0.0261    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215    0.2668   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -0.1777   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.2870    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -1.8429    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.8252   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -0.0048   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    0.9076   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.7742   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    0.9633    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.7016    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.3437    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -1.1777   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.2952   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.5277    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    0.2845    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.1973    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -2.1436    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752   -0.4669    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4815   -1.3302   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -3.0510   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -0.0665   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2437    1.2839    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    3.5709   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169    2.3235   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031    2.7919   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    1.0941    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.9054    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    1.6051    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    1.9301    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  2  0
 40 42  1  0
 42  2  2  0
 38  6  1  0
 30 20  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  8 48  1  1
  9 49  1  0
  9 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 17 55  1  0
 18 56  1  6
 19 57  1  0
 20 58  1  1
 23 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  6
 29 64  1  0
 30 65  1  0
 31 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  6
 37 71  1  0
 38 72  1  6
 39 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CMP-N-Glycoloylneuraminic acid	Generator
(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphinato)oxy]-4-hydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
CMP-N-Glycolylneuraminate	HMDB
CMP-N-Glycolylneuraminic acid	HMDB
CMP-Neu5GC	HMDB
CMP-Neungc	HMDB
Cytidine monophosphate-N-glycoloylneuraminic acid	HMDB
(2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-5-[(1,2-dihydroxyethylidene)amino]-2,4-dihydroxyoxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₂₀H₃₁N₄O₁₇P

Average Molecular Weight

630.4505

Monoisotopic Molecular Weight

630.142182098

IUPAC Name

(2S,4S,6R)-6-[(1S,2S)-3-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid

Traditional Name

(2S,4S,6R)-6-[(1S,2S)-3-({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acid

CAS Registry Number

98300-80-2

SMILES

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(34)22-10)17-15(31)14(30)9(40-17)6-39-42(36,37)38-5-8(27)13(29)16-12(23-11(28)4-25)7(26)3-20(35,41-16)18(32)33/h1-2,7-9,12-17,25-27,29-31,35H,3-6H2,(H,23,28)(H,32,33)(H,36,37)(H2,21,22,34)/t7-,8-,9+,12?,13-,14+,15+,16+,17+,20-/m0/s1

InChI Key

AOOQVSNKZOZOHI-LBTQWYOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
Monosaccharide
Oxane
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012206)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	29.9 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-6.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	340.92 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	127.12 m³·mol⁻¹	ChemAxon
Polarizability	54.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.8	30932474
DeepCCS	[M-H]-	208.97	30932474
DeepCCS	[M-2H]-	242.652	30932474
DeepCCS	[M+Na]+	216.436	30932474
AllCCS	[M+H]+	229.4	32859911
AllCCS	[M+H-H2O]+	228.4	32859911
AllCCS	[M+NH4]+	230.3	32859911
AllCCS	[M+Na]+	230.6	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	229.1	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CMP-N-glycoloylneuraminate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O	4865.7	Standard polar	33892256
CMP-N-glycoloylneuraminate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O	3935.0	Standard non polar	33892256
CMP-N-glycoloylneuraminate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@@H]2O[C@@](O)(C[C@H](O)C2NC(=O)CO)C(O)=O)[C@@H](O)[C@H]1O	5653.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CMP-N-glycoloylneuraminate,1TMS,isomer #1	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5028.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5119.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #11	C[Si](C)(C)N(C(=O)CO)C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4951.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5029.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #3	C[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5003.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	5010.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #5	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4981.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4940.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4985.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@H]1N1C=CC(N)=NC1=O	4972.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TMS,isomer #9	C[Si](C)(C)OP(=O)(OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5076.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #1	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4846.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #10	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4822.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #11	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4846.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #12	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4862.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #13	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4858.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4813.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #15	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	4856.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #16	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4845.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #17	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4926.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #18	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5027.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #19	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4819.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #2	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4865.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #20	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4780.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #21	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	4856.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #22	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4840.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #23	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@H]1N1C=CC(N)=NC1=O	4826.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4843.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #25	C[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4915.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #26	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4994.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #27	C[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4812.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #28	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4776.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #29	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)C1NC(=O)CO	4827.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #3	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4901.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #30	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)C1NC(=O)CO	4846.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #31	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4834.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #32	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4903.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #33	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5005.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #34	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1N(C(=O)CO)[Si](C)(C)C	4836.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #35	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4752.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #36	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	4787.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #37	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	4809.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #38	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4884.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #39	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	5002.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #4	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4885.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #40	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	4837.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #41	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O1	4756.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #42	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O1	4772.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #43	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4856.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #44	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4944.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #45	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4737.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #46	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	4815.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #47	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4887.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #48	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4987.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4783.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4810.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #50	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	4872.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #51	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4977.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #52	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	4774.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #53	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	5043.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #54	C[Si](C)(C)OP(=O)(OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4843.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #55	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C	4915.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #56	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4985.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #6	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4889.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #7	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4842.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #8	C[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4912.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5019.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #1	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4685.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4722.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #100	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4870.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #101	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	4703.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #102	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	4675.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #103	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	4733.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #104	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4842.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #105	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	4653.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #106	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4744.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #107	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4854.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #108	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4661.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #109	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4903.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #11	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4717.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #110	C[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4708.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #111	C[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O1	4769.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #112	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4853.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #113	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4591.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #114	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O1	4602.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #115	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O1	4618.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #116	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4668.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #117	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4785.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #118	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4617.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #119	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)C1NC(=O)CO	4672.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)O1	4647.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #120	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	4646.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #121	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4723.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #122	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4839.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #123	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)C1N(C(=O)CO)[Si](C)(C)C	4660.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #124	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	4664.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #125	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)C1NC(=O)CO	4737.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #126	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4853.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #127	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)C1N(C(=O)CO)[Si](C)(C)C	4671.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #128	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4725.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #129	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4864.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #13	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)C1NC(=O)CO	4710.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #130	C[Si](C)(C)OCC(=O)N(C1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	4725.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #131	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4894.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #132	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1N(C(=O)CO)[Si](C)(C)C	4723.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #133	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	4763.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #134	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4879.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #135	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	4587.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #136	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	4603.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #137	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4653.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #138	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4798.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #139	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	4638.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #14	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4669.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #140	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4633.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #141	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4691.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #142	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4827.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #143	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4669.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #144	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4705.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #145	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4843.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #146	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4682.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #147	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4897.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #148	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[Si](C)(C)C	4742.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #149	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	4753.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #15	C[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4736.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #150	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO[Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4881.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #151	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O1	4622.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #152	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O1	4669.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #153	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4775.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #154	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O1	4594.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #155	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)O1	4681.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #156	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4789.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #157	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O1	4603.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #158	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4849.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #159	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4656.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4865.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #160	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)[C@H](O)[C@@H]2O)O1	4706.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #161	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4793.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #162	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	4702.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #163	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	4835.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #164	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C	4649.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #165	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4880.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #166	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	4695.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #167	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	4744.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #168	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4835.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #169	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4873.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #17	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4669.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #170	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	4686.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #171	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	4730.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #172	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4828.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #173	C[Si](C)(C)OP(=O)(OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	4795.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #174	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4878.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #175	C[Si](C)(C)N(C(=O)CO)C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O	4733.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #18	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4725.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4671.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #2	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4705.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #20	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4717.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #21	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4698.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #22	C[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4756.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #23	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4888.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #24	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4701.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4653.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #26	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4731.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #27	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4705.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #28	C[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4767.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #29	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4887.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #3	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4700.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #30	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4691.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #31	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4638.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #32	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4610.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #33	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[Si](C)(C)C)O1	4683.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #34	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4819.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #35	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4628.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #36	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4696.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #37	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O[Si](C)(C)C)C1NC(=O)CO	4763.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #38	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4880.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #39	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1N(C(=O)CO)[Si](C)(C)C	4701.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)O1	4631.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #40	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C	4715.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #41	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4870.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #42	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[Si](C)(C)C	4704.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #43	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4902.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #44	C[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4711.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #45	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4783.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #46	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4865.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #47	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4698.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #48	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4685.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #49	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O1	4647.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4691.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #50	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)C1NC(=O)CO	4672.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #51	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	4662.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #52	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4744.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #53	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4856.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #54	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4664.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #55	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4699.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #56	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O1	4663.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #57	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)C1NC(=O)CO	4687.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #58	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	4680.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #59	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4755.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #6	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4649.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #60	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1	4869.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #61	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4675.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #62	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4635.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #63	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	4682.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #64	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4685.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #65	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	4748.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #66	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4868.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #67	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4684.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #68	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4633.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #69	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4628.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #7	C[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4723.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #70	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4707.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #71	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4826.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #72	C[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4636.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #73	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4667.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #74	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4738.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #75	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4850.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #76	C[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1N(C(=O)CO)[Si](C)(C)C	4701.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #77	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4732.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #78	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4875.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #79	C[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C	4711.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1	4852.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #80	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4914.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #81	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4723.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #82	C[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	4781.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #83	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1	4870.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #84	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4627.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #85	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4615.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #86	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)O1	4615.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #87	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)O1	4630.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #88	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)O1	4685.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #89	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4800.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #9	C[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C	4658.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #90	C[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	4621.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #91	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C)[C@@H]2O)C1NC(=O)CO	4665.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #92	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C)C1NC(=O)CO	4683.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #93	C[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	4679.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #94	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C)C1NC(=O)CO	4750.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #95	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	4852.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #96	C[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1N(C(=O)CO)[Si](C)(C)C	4691.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #97	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1O	4656.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #98	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C	4673.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,3TMS,isomer #99	C[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4734.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5194.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5283.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CO)C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5188.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5197.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5207.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	5167.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5161.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5156.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	5162.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@H]1N1C=CC(N)=NC1=O	5150.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5287.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5157.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C(C)(C)C	5187.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5174.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5182.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	5194.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5188.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	5163.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5175.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5272.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5322.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C(C)(C)C	5193.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5166.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5176.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1NC(=O)CO	5167.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5181.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@H]1N1C=CC(N)=NC1=O	5170.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	5177.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)O1	5285.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5329.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C(C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5202.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5149.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C1NC(=O)CO	5148.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5200.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)C1NC(=O)CO	5154.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5150.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)C1NC(=O)CO	5247.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5298.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C1N(C(=O)CO)[Si](C)(C)C(C)(C)C	5185.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5146.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5136.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5146.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5244.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C1	5313.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)C1NC(=O)CO	5205.0	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OCC(=O)N(C1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	5223.3	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)O1	5141.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)O1	5150.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@@H](O)COP(=O)(OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)O1	5252.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5296.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(N(C(=O)CO)[Si](C)(C)C(C)(C)C)[C@H]([C@@H](O)[C@@H](O)COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O1	5165.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #46	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	5143.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #47	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	5245.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #48	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	5290.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #49	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	5168.7	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(O)C[C@H](O)C(NC(=O)CO)[C@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)O1	5171.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #50	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2NC(=O)CO)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	5239.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #51	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	5281.9	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #52	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]2O[C@](O)(C(=O)O)C[C@H](O)C2N(C(=O)CO)[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(N)=NC1=O	5162.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #53	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C1	5410.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1N(C(=O)CO)[Si](C)(C)C(C)(C)C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O	5265.2	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #55	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	5225.6	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #56	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3N(C(=O)CO)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C1	5341.5	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H]([C@@H](O)[C@H](COP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)O[Si](C)(C)C(C)(C)C)C1NC(=O)CO	5173.4	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)NC1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5159.1	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H](COP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)C1NC(=O)CO	5254.8	Semi standard non polar	33892256
CMP-N-glycoloylneuraminate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]3O[C@](O)(C(=O)O)C[C@H](O)C3NC(=O)CO)[C@@H](O)[C@H]2O)C=C1	5311.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03y0-2339634000-dfbf60ceffde2a26e445	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CMP-N-glycoloylneuraminate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 10V, Positive-QTOF	splash10-03di-0910002000-d4f1e52062015dc10b7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 20V, Positive-QTOF	splash10-03di-2910000000-2d4cb8ba80ae2d146166	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 40V, Positive-QTOF	splash10-03di-3930000000-8a1620c372f90002ef9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 10V, Negative-QTOF	splash10-03dj-0943723000-7d8efafe708e2fdb9425	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 20V, Negative-QTOF	splash10-000i-9212000000-ad5d3dc896e26dbec3da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 40V, Negative-QTOF	splash10-01t9-9301000000-aa2110890252b1fb8388	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 10V, Negative-QTOF	splash10-004i-0001019000-a1f6a1653050af73187c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 20V, Negative-QTOF	splash10-01ta-9103362000-1b08ef836093e179cd76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 40V, Negative-QTOF	splash10-002u-9701210000-f0cd86fffb2fb17d84fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 10V, Positive-QTOF	splash10-03di-0900005000-3f1af9de1ed9e36d01b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 20V, Positive-QTOF	splash10-03di-1934141000-dfc8227cb9856499e778	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CMP-N-glycoloylneuraminate 40V, Positive-QTOF	splash10-03di-2914200000-29d4f10326bd60eb9f97	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028851

KNApSAcK ID

Not Available

Chemspider ID

35032415

KEGG Compound ID

C03691

BioCyc ID

CPD-262

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481387

PDB ID

Not Available

ChEBI ID

18098

Food Biomarker Ontology

Not Available

VMH ID

HC01162

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. N-acylneuraminate cytidylyltransferase

General function:: Involved in lipopolysaccharide biosynthetic process
Specific function:: Catalyzes the activation of N-acetylneuraminic acid (NeuNAc) to cytidine 5'-monophosphate N-acetylneuraminic acid (CMP-NeuNAc), a substrate required for the addition of sialic acid. Has some activity toward NeuNAc, N-glycolylneuraminic acid (Neu5Gc) or 2-keto-3-deoxy-D-glycero-D-galacto-nononic acid (KDN).
Gene Name:: CMAS
Uniprot ID:: Q8NFW8
Molecular weight:: 48378.835

Reactions

Cytidine triphosphate + N-Glycolylneuraminic acid → Pyrophosphate + CMP-N-glycoloylneuraminate	details

Showing metabocard for CMP-N-glycoloylneuraminate (HMDB0012206)

MOL for HMDB0012206 (CMP-N-glycoloylneuraminate)

3D MOL for HMDB0012206 (CMP-N-glycoloylneuraminate)

3D SDF for HMDB0012206 (CMP-N-glycoloylneuraminate)

3D-SDF for HMDB0012206 (CMP-N-glycoloylneuraminate)

PDB for HMDB0012206 (CMP-N-glycoloylneuraminate)

3D PDB for HMDB0012206 (CMP-N-glycoloylneuraminate)

SMILES for HMDB0012206 (CMP-N-glycoloylneuraminate)

INCHI for HMDB0012206 (CMP-N-glycoloylneuraminate)

Structure for HMDB0012206 (CMP-N-glycoloylneuraminate)

3D Structure for HMDB0012206 (CMP-N-glycoloylneuraminate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions