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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:11:22 UTC

Update Date

2022-03-07 02:54:47 UTC

HMDB ID

HMDB0036123

Secondary Accession Numbers

HMDB36123

Metabolite Identification

Common Name

[6]-Gingerdiol 5-O-beta-D-glucopyranoside

Description

[6]-Gingerdiol 5-O-beta-D-glucopyranoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on [6]-Gingerdiol 5-O-beta-D-glucopyranoside.

Structure

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


  Mrv0541 02241211322D          

 32 33  0  0  0  0            999 V2000
   -3.6936   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0036123
     RDKit          3D
[6]-Gingerdiol 5-O-beta-D-glucopyranoside
 70 71  0  0  0  0  0  0  0  0999 V2000
   -3.5941    6.2208    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    4.7900    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    4.1919    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    2.7426    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.2527    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.8385   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.4459   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.5590    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.2650    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    0.2517    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -1.1480    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.3879    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -1.9191    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -2.1316    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337   -1.8189    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022   -2.0369    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -1.2857   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -0.9945   -1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321   -0.4557   -2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -1.0757   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.0777    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.7993   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.1224   -0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.9700   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -2.6558   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -3.5582   -3.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -3.0032   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -3.7253   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -1.6144   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -1.6722    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -0.6483    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -0.9068    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    6.7209    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    6.7682    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    6.2873    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    4.8199   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    4.2525    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    4.2439    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    4.7901    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.1861    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    2.6186   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    2.8850   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.5108    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.7877   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.6576   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    0.9997   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.5862    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.0867    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3240    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.0093    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.8387    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -1.2678   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.1646    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -2.5488    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567   -2.4260    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -1.2734   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    0.3552   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -0.0633   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.6567   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -0.4475   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -3.9951   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -2.6917   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.6459   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -4.5045   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -3.4844    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -4.3277   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -1.2430   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -1.9944    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.3826    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.2311    2.0939 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 12  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
M  END


  Mrv0541 02241211322D          

 32 33  0  0  0  0            999 V2000
   -3.6936   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036123

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3

> <INCHI_KEY>
IJSYHUFAWPXPKA-UHFFFAOYSA-N

> <FORMULA>
C23H38O9

> <MOLECULAR_WEIGHT>
458.5424

> <EXACT_MASS>
458.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.910208894069235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4094818973333332

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214608154399405

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27203089827572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7261417274188977

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
116.66099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036123
     RDKit          3D
[6]-Gingerdiol 5-O-beta-D-glucopyranoside
 70 71  0  0  0  0  0  0  0  0999 V2000
   -3.5941    6.2208    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    4.7900    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    4.1919    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    2.7426    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.2527    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.8385   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.4459   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.5590    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.2650    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    0.2517    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -1.1480    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.3879    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -1.9191    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -2.1316    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337   -1.8189    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022   -2.0369    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -1.2857   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -0.9945   -1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321   -0.4557   -2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -1.0757   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.0777    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.7993   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.1224   -0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.9700   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -2.6558   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -3.5582   -3.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -3.0032   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -3.7253   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -1.6144   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -1.6722    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -0.6483    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -0.9068    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    6.7209    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    6.7682    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    6.2873    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    4.8199   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    4.2525    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    4.2439    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    4.7901    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.1861    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    2.6186   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    2.8850   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.5108    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.7877   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.6576   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    0.9997   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.5862    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.0867    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3240    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.0093    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.8387    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -1.2678   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.1646    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -2.5488    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567   -2.4260    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -1.2734   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    0.3552   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -0.0633   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.6567   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -0.4475   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -3.9951   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -2.6917   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.6459   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -4.5045   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -3.4844    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -4.3277   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -1.2430   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -1.9944    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.3826    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.2311    2.0939 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 12  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.895  -0.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.895   1.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.467   1.980   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.467   3.565   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.772  -1.189   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.080  -1.189   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.772   1.980   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.200   1.187   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.200  -0.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.467  -1.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.467  -2.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.200  -3.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.772  -2.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.347  -3.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.080  -2.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.347  -3.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.772  -2.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.042  -3.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.467  -2.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.895  -3.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.772   3.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.184  -0.460   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.449  -1.189   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.711  -0.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.711   0.997   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.449   1.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.184   0.997   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.976  -1.189   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.240  -0.460   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.976   1.727   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.449   3.183   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.080   1.727   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5   13                                                            
CONECT    6   15   22                                                       
CONECT    7    8   21                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    6   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    7                                                            
CONECT   22    6   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   31                                                  
CONECT   27   22   26   32                                                  
CONECT   28   24   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0036123
HETATM    1  C1  UNL     1      -3.594   6.221   1.226  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.695   4.790   0.758  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.306   4.192   0.760  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.332   2.743   0.297  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.899   2.253   0.338  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.755   0.839  -0.092  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.711   0.446  -0.017  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.296   0.559   1.354  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.630  -0.265   2.259  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.770   0.252   1.297  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.960  -1.148   0.780  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.443  -1.388   0.764  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.031  -1.919   1.892  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.393  -2.132   1.856  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.134  -1.819   0.723  1.00  0.00           C  
HETATM   16  O2  UNL     1       8.502  -2.037   0.699  1.00  0.00           O  
HETATM   17  C15 UNL     1       6.537  -1.286  -0.407  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.320  -0.995  -1.502  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.732  -0.456  -2.650  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.169  -1.076  -0.362  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.460  -0.078   0.645  1.00  0.00           O  
HETATM   22  C18 UNL     1      -2.284  -0.799  -0.250  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.867  -2.122  -0.210  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.664  -2.970  -0.945  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.689  -2.656  -2.408  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.511  -3.558  -3.080  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.092  -3.003  -0.450  1.00  0.00           C  
HETATM   28  O7  UNL     1      -4.835  -3.725  -1.381  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.666  -1.614  -0.378  1.00  0.00           C  
HETATM   30  O8  UNL     1      -5.783  -1.672   0.457  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.691  -0.648   0.253  1.00  0.00           C  
HETATM   32  O9  UNL     1      -3.684  -0.907   1.623  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.558   6.721   0.925  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.784   6.768   0.698  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.464   6.287   2.327  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.096   4.820  -0.275  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.399   4.252   1.392  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.828   4.244   1.753  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.680   4.790   0.068  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.873   2.186   1.098  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.816   2.619  -0.670  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.341   2.885  -0.401  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.514   2.511   1.322  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.005   0.788  -1.185  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.707  -0.658  -0.271  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.271   1.000  -0.770  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.216   1.586   1.776  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.055  -0.087   3.156  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.199   0.324   2.310  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.230   1.009   0.604  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.445  -1.839   1.454  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.609  -1.268  -0.270  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.454  -2.165   2.780  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.856  -2.549   2.742  1.00  0.00           H  
HETATM   55  H23 UNL     1       8.957  -2.426   1.515  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.190  -1.273  -3.187  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.016   0.355  -2.453  1.00  0.00           H  
HETATM   58  H26 UNL     1       7.473  -0.063  -3.378  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.712  -0.657  -1.255  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.150  -0.448  -1.282  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.258  -3.995  -0.826  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.686  -2.692  -2.880  1.00  0.00           H  
HETATM   63  H31 UNL     1      -3.165  -1.646  -2.579  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.205  -4.505  -2.935  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.185  -3.484   0.537  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.492  -4.328  -0.987  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.974  -1.243  -1.365  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.487  -1.994   1.359  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.018   0.383   0.011  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.232  -0.231   2.094  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   21   44
CONECT    7    8   45   46
CONECT    8    9   10   47
CONECT    9   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   20
CONECT   13   14   53
CONECT   14   15   15   54
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   56   57   58
CONECT   20   59
CONECT   21   22
CONECT   22   23   31   60
CONECT   23   24
CONECT   24   25   27   61
CONECT   25   26   62   63
CONECT   26   64
CONECT   27   28   29   65
CONECT   28   66
CONECT   29   30   31   67
CONECT   30   68
CONECT   31   32   69
CONECT   32   70
END

HMDB0036123
     RDKit          3D
[6]-Gingerdiol 5-O-beta-D-glucopyranoside
 70 71  0  0  0  0  0  0  0  0999 V2000
   -3.5941    6.2208    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    4.7900    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    4.1919    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    2.7426    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.2527    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.8385   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.4459   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.5590    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.2650    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    0.2517    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -1.1480    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.3879    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -1.9191    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -2.1316    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337   -1.8189    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022   -2.0369    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -1.2857   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -0.9945   -1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321   -0.4557   -2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -1.0757   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.0777    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.7993   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -2.1224   -0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -2.9700   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -2.6558   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -3.5582   -3.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -3.0032   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -3.7253   -1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -1.6144   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -1.6722    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -0.6483    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -0.9068    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    6.7209    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    6.7682    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    6.2873    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    4.8199   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    4.2525    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    4.2439    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    4.7901    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    2.1861    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    2.6186   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    2.8850   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.5108    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.7877   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.6576   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    0.9997   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.5862    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.0867    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3240    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.0093    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.8387    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090   -1.2678   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.1646    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -2.5488    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567   -2.4260    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -1.2734   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    0.3552   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -0.0633   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.6567   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -0.4475   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -3.9951   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -2.6917   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.6459   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -4.5045   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -3.4844    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -4.3277   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738   -1.2430   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -1.9944    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.3826    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.2311    2.0939 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  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 12  1  0
 31 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6]-Gingerdiol 5-O-b-D-glucopyranoside	Generator
[6]-Gingerdiol 5-O-β-D-glucopyranoside	Generator

Chemical Formula

C₂₃H₃₈O₉

Average Molecular Weight

458.5424

Monoisotopic Molecular Weight

458.251582814

IUPAC Name

2-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3

InChI Key

IJSYHUFAWPXPKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Fatty alcohol
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036123)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036123)

Source

Endogenous

Endogenous (HMDB: HMDB0036123)

Plant

Plant (HMDB: HMDB0036123)

Animal

Animal (HMDB: HMDB0036123)

Exogenous

Food

Food (HMDB: HMDB0036123)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036123)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036123)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036123)

Lipid metabolism pathway (HMDB: HMDB0036123)

Cellular process

Cell signaling (HMDB: HMDB0036123)

Biochemical process

Lipid transport (HMDB: HMDB0036123)

Role

Biological role

Energy source (HMDB: HMDB0036123)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036123)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.66 m³·mol⁻¹	ChemAxon
Polarizability	49.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	209.89	31661259
DarkChem	[M-H]-	206.088	31661259
DeepCCS	[M+H]+	210.199	30932474
DeepCCS	[M-H]-	207.841	30932474
DeepCCS	[M-2H]-	242.102	30932474
DeepCCS	[M+Na]+	217.331	30932474
AllCCS	[M+H]+	214.4	32859911
AllCCS	[M+H-H2O]+	212.3	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	210.6	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	214.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 5-O-beta-D-glucopyranoside	CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O	4244.4	Standard polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside	CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O	3700.6	Standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside	CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O	3609.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O	3722.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TMS,isomer #2	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O)C1O	3747.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TMS,isomer #3	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3728.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TMS,isomer #4	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3701.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3678.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3695.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O	3640.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #10	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3609.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #11	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3579.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #12	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3601.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #13	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3589.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #14	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3592.7	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #15	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3594.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3579.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3592.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3548.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #5	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3582.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3634.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #7	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3637.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #8	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3585.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TMS,isomer #9	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3623.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3494.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #10	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3424.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #11	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3521.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #12	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3481.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #13	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3515.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #14	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3504.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #15	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3532.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #16	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3506.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #17	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3460.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #18	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3491.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #19	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3458.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3517.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #20	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3500.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3457.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3503.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #5	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3465.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #6	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3419.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #7	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3458.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #8	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3430.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TMS,isomer #9	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3469.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3411.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #10	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3350.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #11	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3425.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #12	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3439.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #13	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3420.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #14	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3435.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #15	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3401.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3365.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3395.7	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3375.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #5	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3406.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #6	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3367.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #7	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3343.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #8	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3360.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,4TMS,isomer #9	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3332.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,5TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3358.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,5TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3352.7	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,5TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3344.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,5TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3341.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,5TMS,isomer #5	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3321.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,5TMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3395.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,6TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3347.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O	3988.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TBDMS,isomer #2	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O)C1O	4011.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TBDMS,isomer #3	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3954.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TBDMS,isomer #4	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3967.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TBDMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3936.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,1TBDMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3956.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O	4140.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #10	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4059.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #11	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4024.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #12	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4053.7	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #13	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4046.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #14	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4053.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #15	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4052.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #2	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4055.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #3	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4070.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #4	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4033.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #5	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4058.7	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4118.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #7	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4131.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #8	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4078.8	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,2TBDMS,isomer #9	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4119.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4220.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #10	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4157.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #11	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4220.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #12	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4191.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #13	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4212.7	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #14	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4200.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #15	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4208.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #16	CCCCCC(CC(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4210.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #17	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4162.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #18	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4180.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #19	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4165.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #2	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4222.3	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #20	CCCCCC(CC(O)CCC1=CC=C(O)C(OC)=C1)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4156.2	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #3	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4199.1	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #4	CCCCCC(CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4218.4	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #5	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4177.5	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #6	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4157.0	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #7	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4169.6	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #8	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4144.9	Semi standard non polar	33892256
[6]-Gingerdiol 5-O-beta-D-glucopyranoside,3TBDMS,isomer #9	CCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4157.4	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 - [6]-Gingerdiol 5-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-7937700000-2ce51d9c69072996a313	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside GC-MS (3 TMS) - 70eV, Positive	splash10-0pi0-5342139000-0cea9b121d3d544a273b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-056v-0190600000-973b55bb247d3b2511e3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-004j-1490100000-e12fb0a5b3d9bb53f008	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0kds-5970000000-d026bea51b329dd167b3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0a6r-1271900000-c86e464ce6fd5bfadd5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-004j-1390100000-946892356b3b539e8ad1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-002b-4390000000-cfaea6922ad4fea84182	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-01t9-0290200000-acd2d033c4bec900da74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-03du-0952100000-9aa5e6efe3b438db40a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-05dr-5913000000-f84fd974a7a10e9613cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0a4i-0310900000-9b70b33bcbf5614fd22a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0a6s-6792600000-bb76d4264a081ae9d9bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 5-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-056s-5690000000-83b11f3366764a3e06b7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014971

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

85163169

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). 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 [6]-Gingerdiol 5-O-beta-D-glucopyranoside (HMDB0036123)

MOL for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

3D MOL for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

3D SDF for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

3D-SDF for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

PDB for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

3D PDB for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

SMILES for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

INCHI for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

Structure for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

3D Structure for HMDB0036123 ([6]-Gingerdiol 5-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra