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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:20:47 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0062801

Secondary Accession Numbers

HMDB62801

Metabolite Identification

Common Name

Sulfoglycolithocholate(2-)

Description

Sulfoglycolithocholate(2-), also known as glycolithocholic acid sulfate or sulfolithocholylglycine, belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Based on a literature review a small amount of articles have been published on Sulfoglycolithocholate(2-).

Structure

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

  Mrv1652305171818112D          

 35 38  0  0  0  0            999 V2000
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 27 10  1  0  0  0  0
 27 13  1  0  0  0  0
 24 14  1  0  0  0  0
 22 17  1  0  0  0  0
 34  5  1  0  0  0  0
 35  8  1  0  0  0  0
M  END

HMDB0062801
     RDKit          3D
Sulfoglycolithocholate(2-)
 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.1324    2.2909   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.2701   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.2934    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -0.3955   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.3305   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512   -2.0921   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -1.4721    1.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -2.3643    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163   -1.7568    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -2.4073    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -0.4689    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    0.7598   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.9793   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    2.2628   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.9430    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    0.7512    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.3516    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.1134    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.6772    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.5474    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741   -0.4657    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -0.0387   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686   -1.0030    0.5415 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.9740   -1.7506   -0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -2.0513    1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607   -0.1134    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.8813   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.9783   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    0.4020   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    1.3799   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.5433   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.5708   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.7081   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.0274   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -1.1001    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.3282   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    3.3160   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.9725   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    1.8160    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -0.4092    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.9045    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -1.0143   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.2956   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -1.7634   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350   -3.2560    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -2.6892    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247    0.3181    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.2208   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    2.8250   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.6495   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    2.8111   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    2.9077    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.9643    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.7070    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.4252    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.3517    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    0.4630    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.0516    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.7695    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    1.5313    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    0.3155    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -1.3994    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    0.8416    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.2419   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -1.9214   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.2401   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.7543   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.3316   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.0200   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5676   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.4821   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -1.5273   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.5113   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -1.8078   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.3608   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4716   -1.6923    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
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  9 10  2  0
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 31 16  1  0
 29 19  1  0
  1 36  1  0
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 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END

  Mrv1652305171818112D          

 35 38  0  0  0  0            999 V2000
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 27 10  1  0  0  0  0
 27 13  1  0  0  0  0
 24 14  1  0  0  0  0
 22 17  1  0  0  0  0
 34  5  1  0  0  0  0
 35  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062801

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=NCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)

> <INCHI_KEY>
FHXBAFXQVZOILS-UHFFFAOYSA-N

> <FORMULA>
C26H43NO7S

> <MOLECULAR_WEIGHT>
513.69

> <EXACT_MASS>
513.276023903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81167821484107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
3.3806332955541194

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8446368707722285

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.330898445044733

> <JCHEM_PKA_STRONGEST_BASIC>
2.052935235964291

> <JCHEM_POLAR_SURFACE_AREA>
133.49

> <JCHEM_REFRACTIVITY>
130.99829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062801
     RDKit          3D
Sulfoglycolithocholate(2-)
 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.1324    2.2909   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.2701   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.2934    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -0.3955   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.3305   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512   -2.0921   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -1.4721    1.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -2.3643    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163   -1.7568    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -2.4073    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -0.4689    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    0.7598   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.9793   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    2.2628   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.9430    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    0.7512    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.3516    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.1134    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.6772    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.5474    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741   -0.4657    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -0.0387   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686   -1.0030    0.5415 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.9740   -1.7506   -0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -2.0513    1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607   -0.1134    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.8813   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.9783   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    0.4020   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    1.3799   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.5433   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.5708   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.7081   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.0274   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -1.1001    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.3282   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    3.3160   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.9725   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    1.8160    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -0.4092    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.9045    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -1.0143   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.2956   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -1.7634   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350   -3.2560    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -2.6892    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247    0.3181    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.2208   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    2.8250   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.6495   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    2.8111   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    2.9077    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.9643    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.7070    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.4252    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.3517    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    0.4630    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.0516    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.7695    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    1.5313    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    0.3155    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -1.3994    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    0.8416    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.2419   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -1.9214   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.2401   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.7543   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.3316   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.0200   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5676   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.4821   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -1.5273   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.5113   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -1.8078   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.3608   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.8437    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -0.7568    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.6923    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 12  1  0
 34 15  1  0
 31 16  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.206  -5.231   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.900  -3.594   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.426  -3.383   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0      16.886  -1.622   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.955  -2.378   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8                                                            
CONECT   10    1   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   17                                             
CONECT   23   22                                                            
CONECT   24   22   25   14                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   10   13                                             
CONECT   28   27                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0062801
HETATM    1  C1  UNL     1      -4.132   2.291  -0.913  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.323   1.270  -0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.379   0.293   0.365  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.062  -0.395  -0.771  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.078  -1.330  -0.224  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.851  -2.092  -1.090  1.00  0.00           O  
HETATM    7  N1  UNL     1      -6.282  -1.472   1.042  1.00  0.00           N  
HETATM    8  C6  UNL     1      -7.254  -2.364   1.593  1.00  0.00           C  
HETATM    9  C7  UNL     1      -8.616  -1.757   1.632  1.00  0.00           C  
HETATM   10  O2  UNL     1      -9.586  -2.407   2.085  1.00  0.00           O  
HETATM   11  O3  UNL     1      -8.854  -0.469   1.173  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.270   0.760  -0.976  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.435   1.979  -1.435  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.629   2.263  -0.209  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.395   0.943   0.511  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.064   0.751   0.649  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.503  -0.352   1.572  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.953  -0.113   1.925  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.695   0.677   0.889  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.162   0.547   1.094  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.874  -0.466   0.305  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.178  -0.039  -0.040  1.00  0.00           O  
HETATM   23  S1  UNL     1       8.369  -1.003   0.542  1.00  0.00           S  
HETATM   24  O5  UNL     1       8.974  -1.751  -0.641  1.00  0.00           O  
HETATM   25  O6  UNL     1       7.914  -2.051   1.499  1.00  0.00           O  
HETATM   26  O7  UNL     1       9.661  -0.113   1.199  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.242  -0.881  -0.975  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.734  -0.978  -0.901  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.239   0.402  -0.514  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.002   1.380  -1.418  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.754   0.543  -0.665  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.126  -0.571  -1.422  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.322  -0.708  -1.408  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.136  -0.027  -0.352  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.687  -1.100   0.564  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.175   2.328  -0.539  1.00  0.00           H  
HETATM   37  H2  UNL     1      -3.747   3.316  -0.755  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.183   1.973  -1.969  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.898   1.816   0.773  1.00  0.00           H  
HETATM   40  H5  UNL     1      -4.112  -0.409   1.156  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.214   0.904   0.860  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.316  -1.014  -1.309  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.603   0.296  -1.446  1.00  0.00           H  
HETATM   44  H9  UNL     1      -7.041  -1.763  -2.037  1.00  0.00           H  
HETATM   45  H10 UNL     1      -7.335  -3.256   0.934  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.966  -2.689   2.596  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.325   0.318   1.521  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.609   0.221  -1.855  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.043   2.825  -1.726  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.869   1.650  -2.298  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.314   2.811  -0.404  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.210   2.908   0.479  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.835   0.964   1.553  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.436   1.707   1.131  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.914  -0.425   2.497  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.480  -1.352   1.066  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.995   0.463   2.873  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.514  -1.052   2.106  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.468   1.770   1.080  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.705   1.531   0.961  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.318   0.316   2.189  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.045  -1.399   0.915  1.00  0.00           H  
HETATM   63  H28 UNL     1       9.456   0.842   1.079  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.507  -0.242  -1.829  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.597  -1.921  -1.234  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.407  -1.240  -1.947  1.00  0.00           H  
HETATM   67  H32 UNL     1       3.490  -1.754  -0.178  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.431   2.332  -1.412  1.00  0.00           H  
HETATM   69  H34 UNL     1       3.994   1.020  -2.473  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.007   1.568  -1.040  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.591   1.482  -1.262  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.592  -1.527  -1.034  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.531  -0.511  -2.478  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.606  -1.808  -1.436  1.00  0.00           H  
HETATM   75  H40 UNL     1      -0.722  -0.361  -2.395  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.824  -1.844   0.659  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.839  -0.757   1.584  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.472  -1.692   0.094  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   12   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    7    7
CONECT    6   44
CONECT    7    8
CONECT    8    9   45   46
CONECT    9   10   10   11
CONECT   11   47
CONECT   12   13   34   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   34   53
CONECT   16   17   31   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   29   59
CONECT   20   21   60   61
CONECT   21   22   27   62
CONECT   22   23
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   63
CONECT   27   28   64   65
CONECT   28   29   66   67
CONECT   29   30   31
CONECT   30   68   69   70
CONECT   31   32   71
CONECT   32   33   72   73
CONECT   33   34   74   75
CONECT   34   35
CONECT   35   76   77   78
END

HMDB0062801
     RDKit          3D
Sulfoglycolithocholate(2-)
 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.1324    2.2909   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.2701   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.2934    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -0.3955   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.3305   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512   -2.0921   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -1.4721    1.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -2.3643    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163   -1.7568    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862   -2.4073    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -0.4689    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    0.7598   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.9793   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    2.2628   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.9430    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    0.7512    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.3516    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -0.1134    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.6772    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.5474    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741   -0.4657    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -0.0387   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686   -1.0030    0.5415 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.9740   -1.7506   -0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -2.0513    1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607   -0.1134    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -0.8813   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.9783   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    0.4020   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    1.3799   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.5433   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.5708   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.7081   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.0274   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -1.1001    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.3282   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    3.3160   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.9725   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    1.8160    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -0.4092    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.9045    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -1.0143   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.2956   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -1.7634   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350   -3.2560    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -2.6892    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3247    0.3181    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094    0.2208   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    2.8250   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.6495   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    2.8111   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    2.9077    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.9643    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.7070    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.4252    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -1.3517    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    0.4630    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.0516    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.7695    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    1.5313    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    0.3155    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447   -1.3994    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    0.8416    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.2419   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -1.9214   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.2401   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.7543   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.3316   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.0200   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5676   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.4821   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -1.5273   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.5113   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -1.8078   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.3608   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.8437    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -0.7568    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.6923    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 12  1  0
 34 15  1  0
 31 16  1  0
 29 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulfoglycolithocholic acid(2-)	Generator
Sulphoglycolithocholate(2-)	Generator
Sulphoglycolithocholic acid(2-)	Generator
2-({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetate	HMDB
2-({4-[2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetate	HMDB
2-({4-[2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid	HMDB
Glycolithocholate sulfate	HMDB
Glycolithocholate sulphate	HMDB
Glycolithocholic acid sulfate	HMDB
Glycolithocholic acid sulfuric acid	HMDB
Glycolithocholic acid sulphuric acid	HMDB
Sulfoglycolithocholate	HMDB
Sulfoglycolithocholic acid	HMDB
Sulfolithocholylglycine	HMDB
Sulfolithoglycocholine	HMDB
Sulphoglycolithocholate	HMDB
Sulphoglycolithocholic acid	HMDB

Chemical Formula

C₂₆H₄₃NO₇S

Average Molecular Weight

513.69

Monoisotopic Molecular Weight

513.276023903

IUPAC Name

2-({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid

Traditional Name

({4-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxypentylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=NCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)

InChI Key

FHXBAFXQVZOILS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Sulfated steroid skeleton
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062801)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00014 g/l	ALOGPS
LogP	2.96	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.27	ALOGPS
logP	3.38	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131 m³·mol⁻¹	ChemAxon
Polarizability	56.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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-2H]-	250.385	30932474
DeepCCS	[M+Na]+	225.613	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.7	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	212.5	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfoglycolithocholate(2-)	CC(CCC(O)=NCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O	4561.1	Standard polar	33892256
Sulfoglycolithocholate(2-)	CC(CCC(O)=NCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O	3227.4	Standard non polar	33892256
Sulfoglycolithocholate(2-)	CC(CCC(O)=NCC(O)=O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O	4132.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfoglycolithocholate(2-),1TMS,isomer #1	CC(CCC(=NCC(=O)O)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4327.3	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),1TMS,isomer #2	CC(CCC(O)=NCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4248.6	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),1TMS,isomer #3	CC(CCC(O)=NCC(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4271.2	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),2TMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4239.2	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),2TMS,isomer #2	CC(CCC(=NCC(=O)O)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4282.2	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),2TMS,isomer #3	CC(CCC(O)=NCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4171.0	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),3TMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4175.6	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),3TMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4326.0	Standard non polar	33892256
Sulfoglycolithocholate(2-),3TMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4977.8	Standard polar	33892256
Sulfoglycolithocholate(2-),1TBDMS,isomer #1	CC(CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4546.9	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),1TBDMS,isomer #2	CC(CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4502.1	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),1TBDMS,isomer #3	CC(CCC(O)=NCC(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4467.3	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),2TBDMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C	4709.5	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),2TBDMS,isomer #2	CC(CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4699.5	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),2TBDMS,isomer #3	CC(CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4636.5	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),3TBDMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4779.9	Semi standard non polar	33892256
Sulfoglycolithocholate(2-),3TBDMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	5131.1	Standard non polar	33892256
Sulfoglycolithocholate(2-),3TBDMS,isomer #1	CC(CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	5061.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 10V, Positive-QTOF	splash10-00di-9000520000-2c7ae85d51f5f825d090	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 20V, Positive-QTOF	splash10-00di-9001100000-1cfb12f5e6643e864fcc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 40V, Positive-QTOF	splash10-00di-9001000000-37f2e1a2156b375d74ba	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 10V, Negative-QTOF	splash10-03di-1000790000-f2ca4ebdea692cf14023	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 20V, Negative-QTOF	splash10-03l0-3002910000-1f1cfdc4b068ba2257ab	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 40V, Negative-QTOF	splash10-00di-9102100000-89110ee08192d88c3225	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 10V, Negative-QTOF	splash10-03di-0000290000-8ef6c0ecd37f4fb5396b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 20V, Negative-QTOF	splash10-022m-9002830000-6fe19eeb75af25c519db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 40V, Negative-QTOF	splash10-0a4i-9000100000-bddef81037faedd13847	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 10V, Positive-QTOF	splash10-01ot-0002930000-f0d9b39e869f8b61cc0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 20V, Positive-QTOF	splash10-0002-1039200000-8cd7871a612e6b5495a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfoglycolithocholate(2-) 40V, Positive-QTOF	splash10-08mr-4369100000-942ad4f05c97d7d94d40	2021-09-23	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2858755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3623888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Sulfoglycolithocholate(2-) (HMDB0062801)

MOL for HMDB0062801 (Sulfoglycolithocholate(2-))

3D MOL for HMDB0062801 (Sulfoglycolithocholate(2-))

3D SDF for HMDB0062801 (Sulfoglycolithocholate(2-))

3D-SDF for HMDB0062801 (Sulfoglycolithocholate(2-))

PDB for HMDB0062801 (Sulfoglycolithocholate(2-))

3D PDB for HMDB0062801 (Sulfoglycolithocholate(2-))

SMILES for HMDB0062801 (Sulfoglycolithocholate(2-))

INCHI for HMDB0062801 (Sulfoglycolithocholate(2-))

Structure for HMDB0062801 (Sulfoglycolithocholate(2-))

3D Structure for HMDB0062801 (Sulfoglycolithocholate(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra