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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001445

Secondary Accession Numbers

HMDB01445

Metabolite Identification

Common Name

N-Acetyl-D-glucosaminyldiphosphodolichol

Description

N-Acetyl-D-glucosaminyldiphosphodolichol belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-Acetyl-D-glucosaminyldiphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv0541 02231219082D          

 38 38  0  0  1  0            999 V2000
   15.6768  -11.7933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6768  -12.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -13.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1057  -12.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1057  -11.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3912  -11.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9623  -11.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623  -10.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -10.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -13.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -11.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -14.9697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -14.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -14.9697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -14.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9637  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1071  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8216  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5361  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2506  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2506  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9651  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6795  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3941  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1086  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -12.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -11.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492  -13.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1086  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8230  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
M  END

HMDB0001445
     RDKit          3D
N-Acetyl-D-glucosaminyldiphosphodolichol
 81 81  0  0  0  0  0  0  0  0999 V2000
   -8.6371    1.7153   -3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.5818   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500   -0.6095   -3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088    0.7441   -1.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -0.2591   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9300    0.3757    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5804    0.5202   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    1.9432    0.7610 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1524    1.4933    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    2.7932    1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    2.8280   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.4853   -0.2838 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7597    3.5799    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    2.7514   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0528    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    0.3052   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    0.1295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.6246    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1966    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.0532    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.5003    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.2787    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    0.0349    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.1156    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    0.8499    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    1.7027    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632    1.2341   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780    0.1789   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    0.0721   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8419   -0.8858    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.1972    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -1.5775    1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8742   -2.2475    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.9631    1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -1.9807    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2892   -1.8134    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -1.1886   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0168   -2.1679   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7328    1.6594   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081    1.6127   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984    2.7072   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    1.8109   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.8756   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    1.4457    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    2.5730    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.5390   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -0.6877   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    0.8539   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    1.1262   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.4210   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -1.6603    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.3752    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.9542    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.8345    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.1143    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.0825   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -1.5895    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.3699    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.1376    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806   -1.9692    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -1.5170    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -0.8642   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.1356    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    1.5237    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314    2.4666    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347    2.4239    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7209    1.9336   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.2984   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4836   -0.6717   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    1.0137   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2309   -0.3901    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -1.5872    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792   -1.5045   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -1.9321    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -2.1726   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -3.3835    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -1.9837    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -3.0761    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -2.1033    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7241   -0.6663   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740   -3.0929   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  5  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  1
 10 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  1
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  6
 36 79  1  0
 37 80  1  1
 38 81  1  0
M  END

  Mrv0541 02231219082D          

 38 38  0  0  1  0            999 V2000
   15.6768  -11.7933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6768  -12.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -13.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1057  -12.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1057  -11.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3912  -11.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9623  -11.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9623  -10.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -10.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -13.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -11.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3912  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -14.9697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8202  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057  -14.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -14.9697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492  -14.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -14.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9637  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1071  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8216  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5361  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2506  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2506  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9651  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6795  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3941  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1086  -14.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -12.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5347  -11.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492  -13.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1086  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8230  -14.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001445

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OCCC(C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO12P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-33-37(29,30)36-38(31,32)35-23-20(24-18(5)26)22(28)21(27)19(14-25)34-23/h8,10,17,19-23,25,27-28H,6-7,9,11-14H2,1-5H3,(H,24,26)(H,29,30)(H,31,32)/b16-10+/t17?,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
OZGJPDIBINDRGZ-GKXPKBPWSA-N

> <FORMULA>
C23H43NO12P2

> <MOLECULAR_WEIGHT>
587.5345

> <EXACT_MASS>
587.226048869

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
58.81843540701715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.5423684616666653

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.171830961728888

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7457526571666602

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7842632652706848

> <JCHEM_POLAR_SURFACE_AREA>
201.30999999999997

> <JCHEM_REFRACTIVITY>
139.2802

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001445
     RDKit          3D
N-Acetyl-D-glucosaminyldiphosphodolichol
 81 81  0  0  0  0  0  0  0  0999 V2000
   -8.6371    1.7153   -3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.5818   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500   -0.6095   -3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088    0.7441   -1.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -0.2591   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9300    0.3757    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5804    0.5202   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    1.9432    0.7610 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1524    1.4933    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    2.7932    1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    2.8280   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.4853   -0.2838 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7597    3.5799    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    2.7514   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0528    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    0.3052   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    0.1295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.6246    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1966    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.0532    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.5003    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.2787    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    0.0349    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.1156    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    0.8499    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    1.7027    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632    1.2341   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780    0.1789   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    0.0721   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8419   -0.8858    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.1972    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -1.5775    1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8742   -2.2475    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.9631    1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -1.9807    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2892   -1.8134    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -1.1886   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0168   -2.1679   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7328    1.6594   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081    1.6127   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984    2.7072   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    1.8109   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.8756   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    1.4457    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    2.5730    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.5390   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -0.6877   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    0.8539   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    1.1262   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.4210   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -1.6603    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.3752    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.9542    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.8345    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.1143    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.0825   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -1.5895    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.3699    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.1376    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806   -1.9692    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -1.5170    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -0.8642   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.1356    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    1.5237    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314    2.4666    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347    2.4239    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7209    1.9336   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.2984   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4836   -0.6717   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    1.0137   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2309   -0.3901    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -1.5872    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792   -1.5045   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -1.9321    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -2.1726   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -3.3835    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -1.9837    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -3.0761    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -2.1033    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7241   -0.6663   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740   -3.0929   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  5  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  1
 10 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  1
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  6
 36 79  1  0
 37 80  1  1
 38 81  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      29.263 -22.014   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      29.263 -23.554   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.597 -24.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.931 -23.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.931 -22.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.597 -21.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.930 -21.244   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.930 -19.704   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      30.597 -19.704   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      33.264 -24.324   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      33.264 -21.244   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.597 -27.173   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      31.931 -27.943   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      31.931 -29.483   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.264 -27.173   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      31.931 -26.403   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      34.598 -27.943   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      34.598 -29.483   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      35.932 -27.173   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.598 -26.403   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.266 -27.943   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.599 -27.173   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.933 -27.943   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.933 -29.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.267 -27.173   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.600 -27.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.934 -27.173   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.268 -27.943   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.268 -29.483   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.602 -27.173   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.935 -27.943   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.269 -27.173   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.603 -27.943   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.598 -23.554   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      34.598 -22.399   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      35.932 -24.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.603 -29.483   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.936 -27.173   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1    9                                                  
CONECT    7    1    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    4   34                                                       
CONECT   11    5                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13   17                                                       
CONECT   16   13                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17   21                                                       
CONECT   20   17                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   37   38                                                  
CONECT   34   10   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   33                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0001445
HETATM    1  C1  UNL     1      -8.637   1.715  -3.541  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.083   0.582  -2.778  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.350  -0.609  -3.211  1.00  0.00           O  
HETATM    4  N1  UNL     1      -7.309   0.744  -1.645  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.699  -0.259  -0.796  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.930   0.376   0.247  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.580   0.520  -0.016  1.00  0.00           O  
HETATM    8  P1  UNL     1      -4.016   1.943   0.761  1.00  0.00           P  
HETATM    9  O3  UNL     1      -3.152   1.493   1.904  1.00  0.00           O  
HETATM   10  O4  UNL     1      -5.342   2.793   1.363  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.101   2.828  -0.303  1.00  0.00           O  
HETATM   12  P2  UNL     1      -1.517   2.485  -0.284  1.00  0.00           P  
HETATM   13  O6  UNL     1      -0.760   3.580   0.560  1.00  0.00           O  
HETATM   14  O7  UNL     1      -0.883   2.751  -1.874  1.00  0.00           O  
HETATM   15  O8  UNL     1      -0.911   1.053   0.320  1.00  0.00           O  
HETATM   16  C5  UNL     1      -0.418   0.305  -0.813  1.00  0.00           C  
HETATM   17  C6  UNL     1       1.037   0.130  -0.544  1.00  0.00           C  
HETATM   18  C7  UNL     1       1.560  -0.625   0.581  1.00  0.00           C  
HETATM   19  C8  UNL     1       0.989  -0.197   1.951  1.00  0.00           C  
HETATM   20  C9  UNL     1       3.009   0.053   0.712  1.00  0.00           C  
HETATM   21  C10 UNL     1       3.866  -0.500   1.744  1.00  0.00           C  
HETATM   22  C11 UNL     1       5.107   0.279   1.835  1.00  0.00           C  
HETATM   23  C12 UNL     1       6.235   0.035   1.142  1.00  0.00           C  
HETATM   24  C13 UNL     1       6.221  -1.116   0.201  1.00  0.00           C  
HETATM   25  C14 UNL     1       7.430   0.850   1.422  1.00  0.00           C  
HETATM   26  C15 UNL     1       8.037   1.703   0.407  1.00  0.00           C  
HETATM   27  C16 UNL     1       8.763   1.234  -0.732  1.00  0.00           C  
HETATM   28  C17 UNL     1       9.478   0.179  -0.985  1.00  0.00           C  
HETATM   29  C18 UNL     1      10.080   0.072  -2.363  1.00  0.00           C  
HETATM   30  C19 UNL     1       9.842  -0.886   0.005  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.978  -0.197   1.515  1.00  0.00           O  
HETATM   32  C20 UNL     1      -6.012  -1.578   1.459  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.874  -2.248   0.771  1.00  0.00           C  
HETATM   34  O10 UNL     1      -3.617  -1.963   1.268  1.00  0.00           O  
HETATM   35  C22 UNL     1      -7.343  -1.981   0.911  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.289  -1.813   1.936  1.00  0.00           O  
HETATM   37  C23 UNL     1      -7.775  -1.189  -0.299  1.00  0.00           C  
HETATM   38  O12 UNL     1      -8.017  -2.168  -1.294  1.00  0.00           O  
HETATM   39  H1  UNL     1      -9.733   1.659  -3.663  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.208   1.613  -4.588  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.398   2.707  -3.167  1.00  0.00           H  
HETATM   42  H4  UNL     1      -7.132   1.811  -1.368  1.00  0.00           H  
HETATM   43  H5  UNL     1      -6.125  -0.876  -1.558  1.00  0.00           H  
HETATM   44  H6  UNL     1      -6.285   1.446   0.470  1.00  0.00           H  
HETATM   45  H7  UNL     1      -5.430   2.573   2.328  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.581   2.539  -2.528  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.966  -0.688  -0.864  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.671   0.854  -1.705  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.566   1.126  -0.635  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.444  -0.421  -1.493  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.762  -1.660   0.540  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.100  -0.375   1.999  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.412  -0.954   2.671  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.193   0.834   2.186  1.00  0.00           H  
HETATM   55  H17 UNL     1       2.729   1.114   0.995  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.369   0.082  -0.318  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.043  -1.590   1.693  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.324  -0.370   2.746  1.00  0.00           H  
HETATM   59  H21 UNL     1       5.118   1.138   2.497  1.00  0.00           H  
HETATM   60  H22 UNL     1       6.781  -1.969   0.617  1.00  0.00           H  
HETATM   61  H23 UNL     1       5.168  -1.517   0.084  1.00  0.00           H  
HETATM   62  H24 UNL     1       6.668  -0.864  -0.800  1.00  0.00           H  
HETATM   63  H25 UNL     1       8.210   0.136   1.843  1.00  0.00           H  
HETATM   64  H26 UNL     1       7.195   1.524   2.326  1.00  0.00           H  
HETATM   65  H27 UNL     1       7.231   2.467   0.098  1.00  0.00           H  
HETATM   66  H28 UNL     1       8.735   2.424   0.998  1.00  0.00           H  
HETATM   67  H29 UNL     1       8.721   1.934  -1.621  1.00  0.00           H  
HETATM   68  H30 UNL     1      11.124  -0.298  -2.288  1.00  0.00           H  
HETATM   69  H31 UNL     1       9.484  -0.672  -2.930  1.00  0.00           H  
HETATM   70  H32 UNL     1       9.979   1.014  -2.907  1.00  0.00           H  
HETATM   71  H33 UNL     1      10.231  -0.390   0.920  1.00  0.00           H  
HETATM   72  H34 UNL     1       9.035  -1.587   0.199  1.00  0.00           H  
HETATM   73  H35 UNL     1      10.679  -1.505  -0.426  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.991  -1.932   2.537  1.00  0.00           H  
HETATM   75  H37 UNL     1      -4.855  -2.173  -0.315  1.00  0.00           H  
HETATM   76  H38 UNL     1      -4.968  -3.383   0.948  1.00  0.00           H  
HETATM   77  H39 UNL     1      -3.001  -1.984   0.492  1.00  0.00           H  
HETATM   78  H40 UNL     1      -7.289  -3.076   0.727  1.00  0.00           H  
HETATM   79  H41 UNL     1      -7.931  -2.103   2.817  1.00  0.00           H  
HETATM   80  H42 UNL     1      -8.724  -0.666  -0.124  1.00  0.00           H  
HETATM   81  H43 UNL     1      -7.874  -3.093  -0.971  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5   42
CONECT    5    6   37   43
CONECT    6    7   31   44
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   45
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   46
CONECT   15   16
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   20   51
CONECT   19   52   53   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   23   59
CONECT   23   24   25
CONECT   24   60   61   62
CONECT   25   26   63   64
CONECT   26   27   65   66
CONECT   27   28   28   67
CONECT   28   29   30
CONECT   29   68   69   70
CONECT   30   71   72   73
CONECT   31   32
CONECT   32   33   35   74
CONECT   33   34   75   76
CONECT   34   77
CONECT   35   36   37   78
CONECT   36   79
CONECT   37   38   80
CONECT   38   81
END

HMDB0001445
     RDKit          3D
N-Acetyl-D-glucosaminyldiphosphodolichol
 81 81  0  0  0  0  0  0  0  0999 V2000
   -8.6371    1.7153   -3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.5818   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500   -0.6095   -3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088    0.7441   -1.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -0.2591   -0.7964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9300    0.3757    0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5804    0.5202   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    1.9432    0.7610 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1524    1.4933    1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    2.7932    1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    2.8280   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.4853   -0.2838 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7597    3.5799    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    2.7514   -1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0528    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    0.3052   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    0.1295   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.6246    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1966    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.0532    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.5003    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.2787    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    0.0349    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.1156    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297    0.8499    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    1.7027    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632    1.2341   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780    0.1789   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    0.0721   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8419   -0.8858    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.1972    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -1.5775    1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8742   -2.2475    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.9631    1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -1.9807    0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2892   -1.8134    1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751   -1.1886   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0168   -2.1679   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7328    1.6594   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2081    1.6127   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984    2.7072   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    1.8109   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.8756   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    1.4457    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    2.5730    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.5390   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -0.6877   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    0.8539   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    1.1262   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.4210   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -1.6603    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.3752    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.9542    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.8345    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.1143    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.0825   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -1.5895    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.3699    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.1376    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806   -1.9692    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -1.5170    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -0.8642   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.1356    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    1.5237    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314    2.4666    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347    2.4239    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7209    1.9336   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.2984   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4836   -0.6717   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    1.0137   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2309   -0.3901    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -1.5872    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792   -1.5045   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -1.9321    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -2.1726   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -3.3835    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -1.9837    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -3.0761    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -2.1033    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7241   -0.6663   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740   -3.0929   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  5  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  1
 10 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  1
 33 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  6
 36 79  1  0
 37 80  1  1
 38 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Acetyl-D-glucosaminyl-diphosphodolichol	HMDB
N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-2-{[hydroxy({[hydroxy({[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidate	HMDB

Chemical Formula

C₂₃H₄₃NO₁₂P₂

Average Molecular Weight

587.5345

Monoisotopic Molecular Weight

587.226048869

IUPAC Name

{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}({[hydroxy({[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxy})phosphoryl]oxy})phosphinic acid

Traditional Name

[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({hydroxy[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxyphosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OCCC(C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H43NO12P2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-33-37(29,30)36-38(31,32)35-23-20(24-18(5)26)22(28)21(27)19(14-25)34-23/h8,10,17,19-23,25,27-28H,6-7,9,11-14H2,1-5H3,(H,24,26)(H,29,30)(H,31,32)/b16-10+/t17?,19-,20-,21-,22-,23+/m1/s1

InChI Key

OZGJPDIBINDRGZ-GKXPKBPWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Farsesane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Oxane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0001445)

Exogenous

Food

Food (HMDB: HMDB0001445)

Animal origin

Poultry

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)

Exogenous (HMDB: HMDB0001445)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0001445)

Role

Biological role

Energy source (HMDB: HMDB0001445)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001445)

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	1 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.31 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	139.28 m³·mol⁻¹	ChemAxon
Polarizability	58.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.511	31661259
DarkChem	[M-H]-	219.651	31661259
AllCCS	[M+H]+	235.463	32859911
AllCCS	[M-H]-	227.845	32859911
DeepCCS	[M+H]+	215.724	30932474
DeepCCS	[M-H]-	213.617	30932474
DeepCCS	[M-2H]-	246.854	30932474
DeepCCS	[M+Na]+	221.637	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.3	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	231.3	32859911
AllCCS	[M+HCOO]-	235.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-D-glucosaminyldiphosphodolichol	OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OCCC(C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O	4660.1	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol	OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OCCC(C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O	3502.5	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol	OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OCCC(C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O	4104.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	3785.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	3771.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,isomer #3	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	3782.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3835.0	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,isomer #5	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3826.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,isomer #6	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3755.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3722.2	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #10	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	3739.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #11	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	3736.2	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #12	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3672.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #13	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	3764.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #14	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3704.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #15	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3698.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3711.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #3	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	3732.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	3726.6	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #5	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3669.4	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #6	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3692.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #7	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	3737.6	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #8	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	3727.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TMS,isomer #9	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3681.0	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3656.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #10	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3663.2	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #11	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3677.0	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #12	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3665.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #13	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3650.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #14	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	3707.4	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #15	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3684.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #16	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3672.6	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #17	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	3712.4	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #18	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3678.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #19	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3670.3	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3696.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #20	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3689.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #3	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3691.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #4	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3661.2	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #5	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3696.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #6	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3684.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #7	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3660.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #8	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	3703.3	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,3TMS,isomer #9	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3671.0	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3666.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3564.0	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4991.2	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #10	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3681.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #10	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	3675.7	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #10	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	4725.1	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #11	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3669.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #11	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3590.1	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #11	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4625.1	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #12	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3677.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #12	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3584.0	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #12	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4934.9	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #13	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3666.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #13	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3593.1	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #13	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4889.4	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #14	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3690.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #14	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3626.6	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #14	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4649.7	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #15	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3688.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #15	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3655.1	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #15	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4629.9	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3655.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3571.5	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4939.2	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3663.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3575.8	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	5226.9	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3689.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3605.5	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4694.8	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3683.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3621.9	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4960.5	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #6	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3674.4	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #6	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3629.3	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #6	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	4916.3	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #7	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3683.3	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #7	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3618.3	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #7	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4680.2	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #8	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3677.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #8	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3603.3	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #8	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4986.2	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #9	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3667.6	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #9	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3612.0	Standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,4TMS,isomer #9	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	4940.4	Standard polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3976.9	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3942.3	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3965.3	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4016.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TBDMS,isomer #5	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4011.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,1TBDMS,isomer #6	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3931.0	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4075.2	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #10	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4097.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #11	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4091.4	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #12	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4041.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #13	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	4120.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #14	CC(=O)N([C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	4068.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #15	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	4065.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4064.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4107.4	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4104.6	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	4051.5	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #6	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4033.1	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #7	CC(=O)N[C@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4080.7	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #8	CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(OCCC(C)CC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4071.8	Semi standard non polar	33892256
N-Acetyl-D-glucosaminyldiphosphodolichol,2TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4042.8	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 - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ai-7809080000-1d59a7a76b20f6c81771	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (1 TMS) - 70eV, Positive	splash10-0036-8829346000-b21da2099e1622d707d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS ("N-Acetyl-D-glucosaminyldiphosphodolichol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - N-Acetyl-D-glucosaminyldiphosphodolichol 10V, Negative-QTOF	splash10-0019-9316230000-0f0ed3fc6a3e0966260d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 20V, Negative-QTOF	splash10-08fu-9617010000-0caba05e81e7f8d9c4c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 40V, Negative-QTOF	splash10-0a4l-5910000000-0ddc418e7fce8b99a44e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 10V, Negative-QTOF	splash10-000i-0000090000-66563e1b94207dd819a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 20V, Negative-QTOF	splash10-000i-0001190000-7a832b88b8ea70dc1e8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 40V, Negative-QTOF	splash10-0690-6609100000-8eeff29753a13cc95792	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 10V, Positive-QTOF	splash10-0ab9-0193080000-9443ac239db9306981be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 20V, Positive-QTOF	splash10-0a4i-2291000000-d8e47b745e7577d5f718	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 40V, Positive-QTOF	splash10-0a4i-4960230000-74dd39082e1fcbef4933	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 10V, Positive-QTOF	splash10-000i-1000090000-203baad22ffb155ab510	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 20V, Positive-QTOF	splash10-00ai-9002520000-a8ba0b10ddee7d955f0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-D-glucosaminyldiphosphodolichol 40V, Positive-QTOF	splash10-0k96-9331000000-2e9ed3ec63716d93ea99	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB022628

KNApSAcK ID

Not Available

Chemspider ID

10128137

KEGG Compound ID

C04500

BioCyc ID

Not Available

BiGG ID

1809448

Wikipedia Link

Not Available

METLIN ID

6251

PubChem Compound

11953837

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

NAGLC2P_L

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Meissner JD, Naumann A, Mueller WH, Scheibe RJ: Regulation of UDP-N-acetylglucosamine:dolichyl-phosphate N-acetylglucosamine-1-phosphate transferase by retinoic acid in P19 cells. Biochem J. 1999 Mar 1;338 ( Pt 2):561-8. [PubMed:10024536 ]

Enzymes

Enzyme Details

1. UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase

General function:: Involved in phospho-N-acetylmuramoyl-pentapeptide-transferase activity
Specific function:: Catalyzes the initial step in the synthesis of dolichol-P-P-oligosaccharides.
Gene Name:: DPAGT1
Uniprot ID:: Q9H3H5
Molecular weight:: 46089.485

Enzyme Details

2. UDP-N-acetylglucosamine transferase subunit ALG13 homolog

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Isoform 2 may be involved in protein N-glycosylation, second step of the dolichol-linked oligosaccharide pathway.
Gene Name:: ALG13
Uniprot ID:: Q9NP73
Molecular weight:: 15149.285

Showing metabocard for N-Acetyl-D-glucosaminyldiphosphodolichol (HMDB0001445)

MOL for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

3D MOL for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

3D SDF for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

3D-SDF for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

PDB for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

3D PDB for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

SMILES for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

INCHI for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

Structure for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

3D Structure for HMDB0001445 (N-Acetyl-D-glucosaminyldiphosphodolichol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes