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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:22 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041094

Secondary Accession Numbers

HMDB41094

Metabolite Identification

Common Name

Gingerglycolipid B

Description

Gingerglycolipid B belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage. Based on a literature review a small amount of articles have been published on Gingerglycolipid B.

Structure

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


  Mrv0541 05061312232D          

 47 48  0  0  0  0            999 V2000
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 18  1  0  0  0  0
 35 22  1  0  0  0  0
 36 25  2  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 31  1  0  0  0  0
 43 19  1  0  0  0  0
 43 25  1  0  0  0  0
 44 20  1  0  0  0  0
 44 32  1  0  0  0  0
 45 21  1  0  0  0  0
 45 33  1  0  0  0  0
 46 23  1  0  0  0  0
 46 33  1  0  0  0  0
 47 24  1  0  0  0  0
 47 32  1  0  0  0  0
M  END

HMDB0041094
     RDKit          3D
Gingerglycolipid B
105106  0  0  0  0  0  0  0  0999 V2000
   10.9255   -2.8675   -2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -1.8793   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892   -2.5293    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6678   -1.5874    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -1.0559    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996   -0.1560    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    1.0937    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    1.9775    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355    1.5248    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    1.5119    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.9218    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.7973    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.2680   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.2786   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    1.8762   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.8898   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    3.4728   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    2.4173   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.6963    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    1.1210   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.1480   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    0.4879   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.5846   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.6106   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.4255   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.6547   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    0.1709   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733    0.7752   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.2710   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -1.0756   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538   -1.4216    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1930   -1.8874   -0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2981   -2.2614    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4173   -2.6191   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7061   -1.4847   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9651   -3.3416    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2674   -2.9819    2.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5072   -3.7486    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2821   -4.4505    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6648   -2.4941    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -2.0040    2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672    2.2738   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974    2.3473    0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    2.7526   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    3.2490   -2.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    1.6474   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    2.2644   -3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533   -2.6771   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9596   -3.9102   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0566   -2.6688   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002   -1.6678   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5319   -0.9851   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9456   -3.3936    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6105   -2.8706   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3559   -0.7306    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1678   -2.1320    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475   -0.7266    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -1.9999    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639   -0.6572    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    1.5834    4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    2.8918    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673    2.5058    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751    1.2115    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.1411   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    2.6683    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    2.4295    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    1.2296    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.0083    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.5191   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -0.2694   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.0743   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.7295   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    2.4327    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.0600   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    3.7035   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3918   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    3.9870    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.2419   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -0.8575   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.0504    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.4487   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    1.1013   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.6638   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.5885   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.1991   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227    0.6436   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    0.5642    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7897    0.8787   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.5001    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6269   -1.3563    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6862   -3.7487    3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3282   -4.4177    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341   -5.3960    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5106    2.8167   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4633    1.1542   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    2.9193   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  6  7  2  0
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 24 83  1  0
 24 84  1  0
 26 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 31 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
 47105  1  0
M  END


  Mrv0541 05061312232D          

 47 48  0  0  0  0            999 V2000
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 18  1  0  0  0  0
 35 22  1  0  0  0  0
 36 25  2  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 31  1  0  0  0  0
 43 19  1  0  0  0  0
 43 25  1  0  0  0  0
 44 20  1  0  0  0  0
 44 32  1  0  0  0  0
 45 21  1  0  0  0  0
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 46 23  1  0  0  0  0
 46 33  1  0  0  0  0
 47 24  1  0  0  0  0
 47 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041094

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-

> <INCHI_KEY>
UHISGSDYAIIBMO-HZJYTTRNSA-N

> <FORMULA>
C33H58O14

> <MOLECULAR_WEIGHT>
678.8052

> <EXACT_MASS>
678.382656564

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.99043550669224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.7056626050000012

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.415189822309575

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90285298327538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
170.36930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041094
     RDKit          3D
Gingerglycolipid B
105106  0  0  0  0  0  0  0  0999 V2000
   10.9255   -2.8675   -2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -1.8793   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892   -2.5293    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6678   -1.5874    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -1.0559    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996   -0.1560    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    1.0937    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    1.9775    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355    1.5248    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    1.5119    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.9218    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.7973    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.2680   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.2786   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9341    2.8898   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6651    3.2490   -2.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    1.6474   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    2.2644   -3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533   -2.6771   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9596   -3.9102   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6101   -2.7439    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257   -2.7453    3.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    2.8167   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993    2.5788    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    3.6009   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986    3.6879   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    1.1542   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    2.9193   -2.3834 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
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 28 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 26  1  0
 40 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 26 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 31 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
 47105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      38.677  17.710   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.672  20.020   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      37.343  15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      30.675  20.790   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.676  13.860   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      28.007  22.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.008  15.400   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.340  20.790   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      25.340  17.710   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      32.008  18.480   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      34.676  18.480   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.007  17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   25                                                       
CONECT   18   23   34                                                       
CONECT   19   22   43                                                       
CONECT   20   22   44                                                       
CONECT   21   24   45                                                       
CONECT   22   19   20   35                                                  
CONECT   23   18   26   46                                                  
CONECT   24   21   27   47                                                  
CONECT   25   17   36   43                                                  
CONECT   26   23   28   37                                                  
CONECT   27   24   29   38                                                  
CONECT   28   26   30   39                                                  
CONECT   29   27   31   40                                                  
CONECT   30   28   33   41                                                  
CONECT   31   29   32   42                                                  
CONECT   32   31   44   47                                                  
CONECT   33   30   45   46                                                  
CONECT   34   18                                                            
CONECT   35   22                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   19   25                                                       
CONECT   44   20   32                                                       
CONECT   45   21   33                                                       
CONECT   46   23   33                                                       
CONECT   47   24   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

COMPND    HMDB0041094
HETATM    1  C1  UNL     1      10.926  -2.867  -2.140  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.977  -1.879  -0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.589  -2.529   0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.668  -1.587   1.382  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.306  -1.056   1.837  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.500  -0.156   2.973  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.212   1.094   3.045  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.633   1.978   2.061  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.335   1.525   0.709  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.099   1.512   0.241  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.894   1.922   0.948  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.880   0.797   1.090  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.438   0.268  -0.233  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.796   1.279  -1.117  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.556   1.876  -0.481  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.934   2.890  -1.405  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.715   3.473  -0.759  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.702   2.417  -0.528  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.354   2.696   0.154  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.765   1.121  -0.981  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.224   0.148  -0.751  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.563   0.488  -1.366  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.289   0.585  -2.755  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.562  -0.611  -1.199  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.771  -0.425  -1.820  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.489   0.655  -1.417  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.571   0.171  -0.665  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.773   0.775  -0.983  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.876   0.271  -0.116  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.111  -1.076  -0.212  1.00  0.00           O  
HETATM   31  C25 UNL     1      -9.154  -1.422   0.638  1.00  0.00           C  
HETATM   32  O7  UNL     1     -10.193  -1.887  -0.177  1.00  0.00           O  
HETATM   33  C26 UNL     1     -11.298  -2.261   0.589  1.00  0.00           C  
HETATM   34  C27 UNL     1     -12.417  -2.619  -0.350  1.00  0.00           C  
HETATM   35  O8  UNL     1     -12.706  -1.485  -1.127  1.00  0.00           O  
HETATM   36  C28 UNL     1     -10.965  -3.342   1.574  1.00  0.00           C  
HETATM   37  O9  UNL     1     -11.267  -2.982   2.880  1.00  0.00           O  
HETATM   38  C29 UNL     1      -9.507  -3.749   1.495  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.282  -4.450   0.312  1.00  0.00           O  
HETATM   40  C30 UNL     1      -8.665  -2.494   1.577  1.00  0.00           C  
HETATM   41  O11 UNL     1      -8.753  -2.004   2.885  1.00  0.00           O  
HETATM   42  C31 UNL     1      -6.567   2.274  -0.708  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.797   2.347   0.451  1.00  0.00           O  
HETATM   44  C32 UNL     1      -5.763   2.753  -1.902  1.00  0.00           C  
HETATM   45  O13 UNL     1      -6.665   3.249  -2.835  1.00  0.00           O  
HETATM   46  C33 UNL     1      -4.886   1.647  -2.444  1.00  0.00           C  
HETATM   47  O14 UNL     1      -3.804   2.264  -3.055  1.00  0.00           O  
HETATM   48  H1  UNL     1      11.853  -2.677  -2.736  1.00  0.00           H  
HETATM   49  H2  UNL     1      10.960  -3.910  -1.795  1.00  0.00           H  
HETATM   50  H3  UNL     1      10.057  -2.669  -2.768  1.00  0.00           H  
HETATM   51  H4  UNL     1       9.900  -1.668  -0.751  1.00  0.00           H  
HETATM   52  H5  UNL     1      11.532  -0.985  -1.259  1.00  0.00           H  
HETATM   53  H6  UNL     1      10.946  -3.394   0.503  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.611  -2.871  -0.082  1.00  0.00           H  
HETATM   55  H8  UNL     1      12.356  -0.731   1.162  1.00  0.00           H  
HETATM   56  H9  UNL     1      12.168  -2.132   2.233  1.00  0.00           H  
HETATM   57  H10 UNL     1       9.747  -0.727   0.997  1.00  0.00           H  
HETATM   58  H11 UNL     1       9.824  -2.000   2.290  1.00  0.00           H  
HETATM   59  H12 UNL     1      10.964  -0.657   3.881  1.00  0.00           H  
HETATM   60  H13 UNL     1      10.459   1.583   4.065  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.346   2.892   1.902  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.767   2.506   2.544  1.00  0.00           H  
HETATM   63  H16 UNL     1      10.175   1.211   0.019  1.00  0.00           H  
HETATM   64  H17 UNL     1       8.026   1.141  -0.807  1.00  0.00           H  
HETATM   65  H18 UNL     1       6.368   2.668   0.264  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.981   2.430   1.892  1.00  0.00           H  
HETATM   67  H20 UNL     1       4.991   1.230   1.595  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.256  -0.008   1.732  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.664  -0.519  -0.019  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.245  -0.269  -0.772  1.00  0.00           H  
HETATM   71  H24 UNL     1       5.458   2.074  -1.464  1.00  0.00           H  
HETATM   72  H25 UNL     1       4.431   0.729  -2.031  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.811   2.433   0.455  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.887   1.060  -0.263  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.688   3.704  -1.623  1.00  0.00           H  
HETATM   76  H29 UNL     1       2.667   2.392  -2.364  1.00  0.00           H  
HETATM   77  H30 UNL     1       1.993   3.987   0.196  1.00  0.00           H  
HETATM   78  H31 UNL     1       1.293   4.242  -1.454  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.092  -0.857  -1.091  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.311   0.050   0.370  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.885   1.449  -0.960  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.479   1.101  -2.925  1.00  0.00           H  
HETATM   83  H36 UNL     1      -2.785  -0.664  -0.091  1.00  0.00           H  
HETATM   84  H37 UNL     1      -2.093  -1.588  -1.426  1.00  0.00           H  
HETATM   85  H38 UNL     1      -3.880   1.199  -0.632  1.00  0.00           H  
HETATM   86  H39 UNL     1      -7.023   0.644  -2.061  1.00  0.00           H  
HETATM   87  H40 UNL     1      -7.646   0.564   0.930  1.00  0.00           H  
HETATM   88  H41 UNL     1      -8.790   0.879  -0.386  1.00  0.00           H  
HETATM   89  H42 UNL     1      -9.488  -0.500   1.161  1.00  0.00           H  
HETATM   90  H43 UNL     1     -11.627  -1.356   1.171  1.00  0.00           H  
HETATM   91  H44 UNL     1     -13.333  -2.943   0.192  1.00  0.00           H  
HETATM   92  H45 UNL     1     -12.123  -3.423  -1.039  1.00  0.00           H  
HETATM   93  H46 UNL     1     -12.679  -0.691  -0.529  1.00  0.00           H  
HETATM   94  H47 UNL     1     -11.588  -4.226   1.310  1.00  0.00           H  
HETATM   95  H48 UNL     1     -11.686  -3.749   3.361  1.00  0.00           H  
HETATM   96  H49 UNL     1      -9.328  -4.418   2.355  1.00  0.00           H  
HETATM   97  H50 UNL     1      -9.534  -5.396   0.395  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.610  -2.744   1.368  1.00  0.00           H  
HETATM   99  H52 UNL     1      -8.926  -2.745   3.510  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.511   2.817  -0.662  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.399   2.579   1.221  1.00  0.00           H  
HETATM  102  H55 UNL     1      -5.145   3.601  -1.552  1.00  0.00           H  
HETATM  103  H56 UNL     1      -7.399   3.688  -2.319  1.00  0.00           H  
HETATM  104  H57 UNL     1      -5.463   1.154  -3.257  1.00  0.00           H  
HETATM  105  H58 UNL     1      -3.434   2.919  -2.383  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7    7   59
CONECT    7    8   60
CONECT    8    9   61   62
CONECT    9   10   10   63
CONECT   10   11   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77   78
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   79   80
CONECT   22   23   24   81
CONECT   23   82
CONECT   24   25   83   84
CONECT   25   26
CONECT   26   27   46   85
CONECT   27   28
CONECT   28   29   42   86
CONECT   29   30   87   88
CONECT   30   31
CONECT   31   32   40   89
CONECT   32   33
CONECT   33   34   36   90
CONECT   34   35   91   92
CONECT   35   93
CONECT   36   37   38   94
CONECT   37   95
CONECT   38   39   40   96
CONECT   39   97
CONECT   40   41   98
CONECT   41   99
CONECT   42   43   44  100
CONECT   43  101
CONECT   44   45   46  102
CONECT   45  103
CONECT   46   47  104
CONECT   47  105
END

HMDB0041094
     RDKit          3D
Gingerglycolipid B
105106  0  0  0  0  0  0  0  0999 V2000
   10.9255   -2.8675   -2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -1.8793   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892   -2.5293    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6678   -1.5874    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -1.0559    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996   -0.1560    2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    1.0937    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    1.9775    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355    1.5248    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    1.5119    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.9218    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.7973    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    0.2680   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    1.2786   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    1.8762   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.8898   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    3.4728   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    2.4173   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.6963    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    1.1210   -0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.1480   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    0.4879   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.5846   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.6106   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.4255   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.6547   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    0.1709   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733    0.7752   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.2710   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -1.0756   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1538   -1.4216    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1930   -1.8874   -0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2981   -2.2614    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4173   -2.6191   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7061   -1.4847   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9651   -3.3416    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2674   -2.9819    2.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5072   -3.7486    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2821   -4.4505    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6648   -2.4941    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7531   -2.0040    2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672    2.2738   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974    2.3473    0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633    2.7526   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    3.2490   -2.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    1.6474   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    2.2644   -3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533   -2.6771   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9596   -3.9102   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0566   -2.6688   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002   -1.6678   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5319   -0.9851   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9456   -3.3936    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6105   -2.8706   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3559   -0.7306    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1678   -2.1320    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475   -0.7266    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -1.9999    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639   -0.6572    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593    1.5834    4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    2.8918    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673    2.5058    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751    1.2115    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.1411   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    2.6683    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    2.4295    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    1.2296    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.0083    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.5191   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -0.2694   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.0743   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.7295   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    2.4327    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.0600   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    3.7035   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3918   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    3.9870    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    4.2419   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -0.8575   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    0.0504    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.4487   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    1.1013   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.6638   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.5885   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.1991   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227    0.6436   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    0.5642    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7897    0.8787   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.5001    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6269   -1.3563    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3326   -2.9426    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1229   -3.4232   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6788   -0.6912   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5878   -4.2263    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6862   -3.7487    3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3282   -4.4177    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5341   -5.3960    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101   -2.7439    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257   -2.7453    3.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    2.8167   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993    2.5788    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    3.6009   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986    3.6879   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    1.1542   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    2.9193   -2.3834 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoic acid	HMDB

Chemical Formula

C₃₃H₅₈O₁₄

Average Molecular Weight

678.8052

Monoisotopic Molecular Weight

678.382656564

IUPAC Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

88168-90-5

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-

InChI Key

UHISGSDYAIIBMO-HZJYTTRNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylmonoacylglycerols

Alternative Parents

Substituents

Glycosylmonoacylglycerol
Octadecanoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041094)

Cellular substructure

Extracellular (HMDB: HMDB0041094)
Cytoplasm (HMDB: HMDB0041094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041094)

Source

Endogenous

Endogenous (HMDB: HMDB0041094)

Plant

Plant (HMDB: HMDB0041094)

Animal

Animal (HMDB: HMDB0041094)

Exogenous

Food

Food (HMDB: HMDB0041094)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041094)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041094)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041094)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041094)

Nutrient

Nutrient (HMDB: HMDB0041094)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.42	ALOGPS
logP	1.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	170.37 m³·mol⁻¹	ChemAxon
Polarizability	74.99 Å³	ChemAxon
Number of Rings	2	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]+	264.089	31661259
DarkChem	[M-H]-	255.951	31661259
DeepCCS	[M+H]+	253.909	30932474
DeepCCS	[M-H]-	251.513	30932474
DeepCCS	[M-2H]-	284.397	30932474
DeepCCS	[M+Na]+	259.86	30932474
AllCCS	[M+H]+	258.5	32859911
AllCCS	[M+H-H2O]+	258.0	32859911
AllCCS	[M+NH4]+	258.9	32859911
AllCCS	[M+Na]+	259.0	32859911
AllCCS	[M-H]-	257.4	32859911
AllCCS	[M+Na-2H]-	262.3	32859911
AllCCS	[M+HCOO]-	267.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gingerglycolipid B	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	3766.3	Standard polar	33892256
Gingerglycolipid B	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4719.1	Standard non polar	33892256
Gingerglycolipid B	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4973.4	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 - Gingerglycolipid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3737119000-4d2fde01398c740ed368	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid B GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - Gingerglycolipid B 10V, Positive-QTOF	splash10-03di-0156109000-10253cfe573fcc00c716	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 20V, Positive-QTOF	splash10-03dr-3279211000-90fc1092ac094336a863	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 40V, Positive-QTOF	splash10-03di-5794003000-31775bf6af4f52d9ae19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 10V, Negative-QTOF	splash10-01t9-1293003000-aeb6a3831944f4ba1711	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 20V, Negative-QTOF	splash10-01t9-2393001000-9d4978e9ec946654dbd4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 40V, Negative-QTOF	splash10-004i-4390000000-4632184bdbc0404e5c97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 10V, Positive-QTOF	splash10-004i-9015088000-d0ab403c97e64cbbf408	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 20V, Positive-QTOF	splash10-05s0-9312001000-38c629034516c83ec643	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 40V, Positive-QTOF	splash10-0ar3-9100000000-17393f6f42aa086b86ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 10V, Negative-QTOF	splash10-004i-1029107000-17e85c021b2db3390cc5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 20V, Negative-QTOF	splash10-07or-9323033000-e036fa6ea9ee48889806	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid B 40V, Negative-QTOF	splash10-0adi-9330000000-96dfc634d9de81c7a29d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020976

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889521

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Gingerglycolipid B (HMDB0041094)

MOL for HMDB0041094 (Gingerglycolipid B)

3D MOL for HMDB0041094 (Gingerglycolipid B)

3D SDF for HMDB0041094 (Gingerglycolipid B)

3D-SDF for HMDB0041094 (Gingerglycolipid B)

PDB for HMDB0041094 (Gingerglycolipid B)

3D PDB for HMDB0041094 (Gingerglycolipid B)

SMILES for HMDB0041094 (Gingerglycolipid B)

INCHI for HMDB0041094 (Gingerglycolipid B)

Structure for HMDB0041094 (Gingerglycolipid B)

3D Structure for HMDB0041094 (Gingerglycolipid B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra