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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:18 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041093

Secondary Accession Numbers

HMDB41093

Metabolite Identification

Common Name

Gingerglycolipid A

Description

Gingerglycolipid A 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 A.

Structure

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


  Mrv0541 05061312232D          

 47 48  0  0  0  0            999 V2000
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    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  2  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

HMDB0041093
     RDKit          3D
Gingerglycolipid A
103104  0  0  0  0  0  0  0  0999 V2000
   14.2415   -0.4923    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1227    0.8367    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509    1.4998    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    1.1433    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.1622    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    0.2122    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -0.0766    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -0.8175    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -1.4805   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291   -1.1593   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -0.0767   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.5577   -2.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    0.5890   -3.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.3122   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.4330   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.1883    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.3811    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.1194    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.2436   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.9346    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.5038    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -0.6821    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.0740    2.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.3931   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    1.1405   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.4495   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.5721    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -0.1598    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675    0.7322    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5068    0.1536    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4575    1.1013    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1863    0.6700    2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5753   -0.6339    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4043   -1.1013    3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7813   -2.4209    2.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3633   -0.7851    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7972   -1.7629   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5870    0.4909   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6560    1.1617    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3632    1.3491   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7235    2.7137   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -0.8145   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319   -1.1463   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    0.0527   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.7686   -3.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.9863   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    2.2594   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3850   -0.6829    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0032   -1.3420    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092   -0.6138    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7170    1.5794    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946    0.8515   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1439    2.5685   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740    1.8634   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7776   -0.7002   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   -0.7555    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139    0.7975    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    0.3162    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448   -1.6751    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.2648    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712   -2.3642   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -1.7666   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.6588   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339    0.5503   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -1.2641   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531   -1.0383   -3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    1.2509   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.1058   -3.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    1.8610   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    2.0837   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.1363   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.3177   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.5533    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    2.0690   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.9093    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.5537    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -2.4083    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -2.0459   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -1.3575    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -0.7099    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    1.1633    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.0477   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -0.6005   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.9892    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    1.6371    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    1.1410    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    2.0752    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6558   -1.2877    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7762   -1.0219    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3065   -0.4386    3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0814   -2.7855    3.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3820   -1.1961    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6557   -2.5957    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8983    0.2175   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9569    1.9455   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7548    1.1441   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1488    3.2287   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.8114   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8820   -1.8217   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    0.6233   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151   -1.6524   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.9043   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    2.4447   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
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 28 29  1  0
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 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
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 40 41  1  0
 28 42  1  0
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 42 44  1  0
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 40 31  1  0
  1 48  1  0
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 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
M  END


  Mrv0541 05061312232D          

 47 48  0  0  0  0            999 V2000
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    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  2  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
> <DATABASE_ID>
HMDB0041093

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\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/C33H56O14/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/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-

> <INCHI_KEY>
MPSGDHOYFIUPSO-PDBXOOCHSA-N

> <FORMULA>
C33H56O14

> <MOLECULAR_WEIGHT>
676.7893

> <EXACT_MASS>
676.3670065

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.66288593394009

> <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,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.343740948333334

> <ALOGPS_LOGS>
-3.58

> <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>
171.48590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-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,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041093
     RDKit          3D
Gingerglycolipid A
103104  0  0  0  0  0  0  0  0999 V2000
   14.2415   -0.4923    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1227    0.8367    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509    1.4998    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    1.1433    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.1622    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    0.2122    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -0.0766    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -0.8175    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -1.4805   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291   -1.1593   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -0.0767   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.5577   -2.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    0.5890   -3.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.3122   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.4330   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.1883    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.3811    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.1194    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.2436   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.9346    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.5038    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -0.6821    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.0740    2.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9303    1.1405   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2675    0.7322    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7972   -1.7629   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8563    0.0527   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.7686   -3.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.9863   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    2.2594   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3850   -0.6829    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0032   -1.3420    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2226   -0.1363   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7710    0.6233   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151   -1.6524   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.9043   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    2.4447   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  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
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 26 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 31 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 45101  1  0
 46102  1  0
 47103  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      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  18.480   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    HMDB0041093
HETATM    1  C1  UNL     1      14.241  -0.492   1.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.123   0.837   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.951   1.500   0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.723   1.143   0.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.222  -0.162   0.505  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.246   0.212   1.594  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.999  -0.077   1.639  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.225  -0.817   0.695  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.691  -1.480  -0.482  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.329  -1.159  -1.725  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.402  -0.077  -2.057  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.159  -0.558  -2.786  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.234   0.589  -3.114  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.770   1.312  -1.897  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.999   0.433  -0.930  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.553   1.188   0.275  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.778   0.381   1.246  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.495  -0.119   0.640  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.208   0.244  -0.525  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.648  -0.935   1.291  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.553  -1.504   1.004  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.796  -0.682   0.933  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.977  -0.074   2.207  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.749   0.393  -0.068  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.930   1.141  -0.148  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.051   0.449  -0.503  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.959   0.572   0.549  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.114  -0.160   0.394  1.00  0.00           C  
HETATM   29  C24 UNL     1      -7.267   0.732   0.756  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.507   0.154   0.655  1.00  0.00           O  
HETATM   31  C25 UNL     1      -9.457   1.101   1.017  1.00  0.00           C  
HETATM   32  O7  UNL     1     -10.186   0.670   2.099  1.00  0.00           O  
HETATM   33  C26 UNL     1     -10.575  -0.634   1.911  1.00  0.00           C  
HETATM   34  C27 UNL     1     -11.404  -1.101   3.117  1.00  0.00           C  
HETATM   35  O8  UNL     1     -11.781  -2.421   2.888  1.00  0.00           O  
HETATM   36  C28 UNL     1     -11.363  -0.785   0.651  1.00  0.00           C  
HETATM   37  O9  UNL     1     -10.797  -1.763  -0.194  1.00  0.00           O  
HETATM   38  C29 UNL     1     -11.587   0.491  -0.091  1.00  0.00           C  
HETATM   39  O10 UNL     1     -12.656   1.162   0.505  1.00  0.00           O  
HETATM   40  C30 UNL     1     -10.363   1.349  -0.192  1.00  0.00           C  
HETATM   41  O11 UNL     1     -10.724   2.714  -0.124  1.00  0.00           O  
HETATM   42  C31 UNL     1      -6.268  -0.815  -0.937  1.00  0.00           C  
HETATM   43  O12 UNL     1      -7.632  -1.146  -1.109  1.00  0.00           O  
HETATM   44  C32 UNL     1      -5.856   0.053  -2.101  1.00  0.00           C  
HETATM   45  O13 UNL     1      -5.532  -0.769  -3.179  1.00  0.00           O  
HETATM   46  C33 UNL     1      -4.721   0.986  -1.748  1.00  0.00           C  
HETATM   47  O14 UNL     1      -5.219   2.259  -1.605  1.00  0.00           O  
HETATM   48  H1  UNL     1      15.385  -0.683   1.297  1.00  0.00           H  
HETATM   49  H2  UNL     1      14.003  -1.342   0.443  1.00  0.00           H  
HETATM   50  H3  UNL     1      13.809  -0.614   2.125  1.00  0.00           H  
HETATM   51  H4  UNL     1      14.717   1.579   1.201  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.895   0.851  -0.380  1.00  0.00           H  
HETATM   53  H6  UNL     1      13.144   2.569  -0.405  1.00  0.00           H  
HETATM   54  H7  UNL     1      10.974   1.863  -0.427  1.00  0.00           H  
HETATM   55  H8  UNL     1      10.778  -0.700  -0.338  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.973  -0.755   0.963  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.714   0.797   2.414  1.00  0.00           H  
HETATM   58  H11 UNL     1       8.459   0.316   2.557  1.00  0.00           H  
HETATM   59  H12 UNL     1       7.745  -1.675   1.344  1.00  0.00           H  
HETATM   60  H13 UNL     1       7.235  -0.265   0.453  1.00  0.00           H  
HETATM   61  H14 UNL     1       9.371  -2.364  -0.412  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.775  -1.767  -2.523  1.00  0.00           H  
HETATM   63  H16 UNL     1       7.200   0.659  -1.266  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.934   0.550  -2.853  1.00  0.00           H  
HETATM   65  H18 UNL     1       5.589  -1.264  -2.154  1.00  0.00           H  
HETATM   66  H19 UNL     1       6.453  -1.038  -3.744  1.00  0.00           H  
HETATM   67  H20 UNL     1       5.640   1.251  -3.897  1.00  0.00           H  
HETATM   68  H21 UNL     1       4.324   0.106  -3.581  1.00  0.00           H  
HETATM   69  H22 UNL     1       5.582   1.861  -1.388  1.00  0.00           H  
HETATM   70  H23 UNL     1       4.028   2.084  -2.252  1.00  0.00           H  
HETATM   71  H24 UNL     1       3.223  -0.136  -1.421  1.00  0.00           H  
HETATM   72  H25 UNL     1       4.764  -0.318  -0.567  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.472   1.553   0.820  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.966   2.069  -0.065  1.00  0.00           H  
HETATM   75  H28 UNL     1       2.545   0.909   2.187  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.321  -0.554   1.567  1.00  0.00           H  
HETATM   77  H30 UNL     1      -0.709  -2.408   1.675  1.00  0.00           H  
HETATM   78  H31 UNL     1      -0.402  -2.046  -0.012  1.00  0.00           H  
HETATM   79  H32 UNL     1      -2.700  -1.357   0.806  1.00  0.00           H  
HETATM   80  H33 UNL     1      -1.728  -0.710   2.933  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.011   1.163   0.320  1.00  0.00           H  
HETATM   82  H35 UNL     1      -1.395   0.048  -1.025  1.00  0.00           H  
HETATM   83  H36 UNL     1      -3.828  -0.601  -0.673  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.114  -0.989   1.159  1.00  0.00           H  
HETATM   85  H38 UNL     1      -7.269   1.637   0.109  1.00  0.00           H  
HETATM   86  H39 UNL     1      -7.089   1.141   1.792  1.00  0.00           H  
HETATM   87  H40 UNL     1      -8.956   2.075   1.292  1.00  0.00           H  
HETATM   88  H41 UNL     1      -9.656  -1.288   1.947  1.00  0.00           H  
HETATM   89  H42 UNL     1     -10.776  -1.022   4.013  1.00  0.00           H  
HETATM   90  H43 UNL     1     -12.306  -0.439   3.133  1.00  0.00           H  
HETATM   91  H44 UNL     1     -12.081  -2.785   3.778  1.00  0.00           H  
HETATM   92  H45 UNL     1     -12.382  -1.196   0.908  1.00  0.00           H  
HETATM   93  H46 UNL     1     -10.656  -2.596   0.319  1.00  0.00           H  
HETATM   94  H47 UNL     1     -11.898   0.218  -1.128  1.00  0.00           H  
HETATM   95  H48 UNL     1     -12.957   1.946  -0.033  1.00  0.00           H  
HETATM   96  H49 UNL     1      -9.755   1.144  -1.094  1.00  0.00           H  
HETATM   97  H50 UNL     1     -10.149   3.229  -0.748  1.00  0.00           H  
HETATM   98  H51 UNL     1      -5.739  -1.811  -0.958  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.882  -1.822  -0.421  1.00  0.00           H  
HETATM  100  H53 UNL     1      -6.771   0.623  -2.416  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.015  -1.652  -3.121  1.00  0.00           H  
HETATM  102  H55 UNL     1      -3.973   0.904  -2.573  1.00  0.00           H  
HETATM  103  H56 UNL     1      -5.786   2.445  -2.396  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4    4   53
CONECT    4    5   54
CONECT    5    6   55   56
CONECT    6    7    7   57
CONECT    7    8   58
CONECT    8    9   59   60
CONECT    9   10   10   61
CONECT   10   11   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   77   78
CONECT   22   23   24   79
CONECT   23   80
CONECT   24   25   81   82
CONECT   25   26
CONECT   26   27   46   83
CONECT   27   28
CONECT   28   29   42   84
CONECT   29   30   85   86
CONECT   30   31
CONECT   31   32   40   87
CONECT   32   33
CONECT   33   34   36   88
CONECT   34   35   89   90
CONECT   35   91
CONECT   36   37   38   92
CONECT   37   93
CONECT   38   39   40   94
CONECT   39   95
CONECT   40   41   96
CONECT   41   97
CONECT   42   43   44   98
CONECT   43   99
CONECT   44   45   46  100
CONECT   45  101
CONECT   46   47  102
CONECT   47  103
END

HMDB0041093
     RDKit          3D
Gingerglycolipid A
103104  0  0  0  0  0  0  0  0999 V2000
   14.2415   -0.4923    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1227    0.8367    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509    1.4998    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    1.1433    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2222   -0.1622    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    0.2122    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -0.0766    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -0.8175    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -1.4805   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291   -1.1593   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023   -0.0767   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -0.5577   -2.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    0.5890   -3.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.3122   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.4330   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.1883    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.3811    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.1194    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.2436   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.9346    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.5038    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -0.6821    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.0740    2.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.3931   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    1.1405   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.4495   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.5721    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -0.1598    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675    0.7322    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5068    0.1536    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4575    1.1013    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1863    0.6700    2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5753   -0.6339    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4043   -1.1013    3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7813   -2.4209    2.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3633   -0.7851    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7972   -1.7629   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5870    0.4909   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6560    1.1617    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3632    1.3491   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7235    2.7137   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -0.8145   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319   -1.1463   -1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    0.0527   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.7686   -3.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    0.9863   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    2.2594   -1.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3850   -0.6829    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0032   -1.3420    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092   -0.6138    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7170    1.5794    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946    0.8515   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1439    2.5685   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740    1.8634   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7776   -0.7002   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   -0.7555    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139    0.7975    2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    0.3162    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448   -1.6751    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.2648    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712   -2.3642   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -1.7666   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.6588   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339    0.5503   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -1.2641   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531   -1.0383   -3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    1.2509   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.1058   -3.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    1.8610   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    2.0837   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.1363   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.3177   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.5533    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    2.0690   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.9093    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -0.5537    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -2.4083    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -2.0459   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -1.3575    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -0.7099    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    1.1633    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.0477   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -0.6005   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.9892    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    1.6371    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    1.1410    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    2.0752    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6558   -1.2877    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7762   -1.0219    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3065   -0.4386    3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0814   -2.7855    3.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3820   -1.1961    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6557   -2.5957    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8983    0.2175   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9569    1.9455   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7548    1.1441   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1488    3.2287   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.8114   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8820   -1.8217   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    0.6233   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151   -1.6524   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.9043   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    2.4447   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  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
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 36 37  1  0
 36 38  1  0
 38 39  1  0
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 28 42  1  0
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 40 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
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  2 52  1  0
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  4 54  1  0
  5 55  1  0
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 45101  1  0
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 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-O-Linolenoylglyceryl 6-O-galactopyranosyl-galactopyranoside	HMDB
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,15Z)-octadeca-9,12,15-trienoic acid	HMDB
Gingerglycolipid a	MeSH

Chemical Formula

C₃₃H₅₆O₁₄

Average Molecular Weight

676.7893

Monoisotopic Molecular Weight

676.3670065

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,15Z)-octadeca-9,12,15-trienoate

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,15Z)-octadeca-9,12,15-trienoate

CAS Registry Number

145937-22-0

SMILES

CC\C=C/C\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/C33H56O14/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/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-

InChI Key

MPSGDHOYFIUPSO-PDBXOOCHSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041093)

Source

Endogenous

Endogenous (HMDB: HMDB0041093)

Plant

Plant (HMDB: HMDB0041093)

Animal

Animal (HMDB: HMDB0041093)

Exogenous

Food

Food (HMDB: HMDB0041093)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0041093)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041093)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041093)

Lipid metabolism pathway (HMDB: HMDB0041093)

Biochemical process

Lipid transport (HMDB: HMDB0041093)

Role

Biological role

Energy source (HMDB: HMDB0041093)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.72 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	0.18 g/L	ALOGPS
logP	2.3	ALOGPS
logP	1.34	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	23	ChemAxon
Refractivity	171.49 m³·mol⁻¹	ChemAxon
Polarizability	73.66 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]+	259.63	31661259
DarkChem	[M-H]-	252.293	31661259
DeepCCS	[M+H]+	249.303	30932474
DeepCCS	[M-H]-	246.945	30932474
DeepCCS	[M-2H]-	279.831	30932474
DeepCCS	[M+Na]+	255.396	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	256.5	32859911
AllCCS	[M+NH4]+	257.5	32859911
AllCCS	[M+Na]+	257.6	32859911
AllCCS	[M-H]-	256.1	32859911
AllCCS	[M+Na-2H]-	261.1	32859911
AllCCS	[M+HCOO]-	266.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.45 minutes	32390414
Predicted by Siyang on May 30, 2022	16.7526 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.81 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	94.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3345.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	581.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	608.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	518.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1390.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	650.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1594.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	476.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	127.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gingerglycolipid A	CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4027.7	Standard polar	33892256
Gingerglycolipid A	CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4713.6	Standard non polar	33892256
Gingerglycolipid A	CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	4998.9	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3626119000-2d366e3dc829af6b00fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerglycolipid A 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 A 10V, Positive-QTOF	splash10-0bvj-0156109000-80ff8ca566a8c982d011	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 20V, Positive-QTOF	splash10-0iki-3289211000-ee9a129674068268779d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 40V, Positive-QTOF	splash10-03e9-4794103000-8e8dc296d54006e22a01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 10V, Negative-QTOF	splash10-056r-1293003000-e593ccd24b8bdfbe1fe1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 20V, Negative-QTOF	splash10-056r-2393001000-03002d3cc945d00865e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 40V, Negative-QTOF	splash10-004i-4490000000-a7535cc75cf8fa993cbb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 10V, Negative-QTOF	splash10-004i-1029107000-12097973aceec2287873	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 20V, Negative-QTOF	splash10-08mi-9323033000-e788d1ca12dafc04663c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 40V, Negative-QTOF	splash10-0a4i-9430000000-79451b656c866dafdc15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 10V, Positive-QTOF	splash10-004i-5003069000-070c76ef93e0d0fb7bbe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 20V, Positive-QTOF	splash10-00pr-9213001000-0610293fcb6baa41a49b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerglycolipid A 40V, Positive-QTOF	splash10-00or-9100000000-2432dfc3d9f4ec0ccf7f	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

FDB020975

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

131753022

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1889511

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 A (HMDB0041093)

MOL for HMDB0041093 (Gingerglycolipid A)

3D MOL for HMDB0041093 (Gingerglycolipid A)

3D SDF for HMDB0041093 (Gingerglycolipid A)

3D-SDF for HMDB0041093 (Gingerglycolipid A)

PDB for HMDB0041093 (Gingerglycolipid A)

3D PDB for HMDB0041093 (Gingerglycolipid A)

SMILES for HMDB0041093 (Gingerglycolipid A)

INCHI for HMDB0041093 (Gingerglycolipid A)

Structure for HMDB0041093 (Gingerglycolipid A)

3D Structure for HMDB0041093 (Gingerglycolipid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra