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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:11:18 UTC

Update Date

2022-03-07 02:54:47 UTC

HMDB ID

HMDB0036122

Secondary Accession Numbers

HMDB36122

Metabolite Identification

Common Name

[6]-Gingerdiol 4'-O-beta-D-glucopyranoside

Description

[6]-Gingerdiol 4'-O-beta-D-glucopyranoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [6]-Gingerdiol 4'-O-beta-D-glucopyranoside has been detected, but not quantified in, herbs and spices. This could make [6]-gingerdiol 4'-O-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on [6]-Gingerdiol 4'-O-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061308532D          

 32 33  0  0  0  0            999 V2000
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   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
    9.2881    9.4875    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
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  2  1  0  0  0  0
 30 18  1  0  0  0  0
 31 17  1  0  0  0  0
 31 23  1  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
M  END

HMDB0036122
     RDKit          3D
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside
 70 71  0  0  0  0  0  0  0  0999 V2000
    9.0452    0.3378   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -0.5917    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.3850    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    1.0653    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.3324    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4849    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.7709    2.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    0.8009    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    0.6344    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.4988   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.8042    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.0629   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.7881   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.8250   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -1.6521   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -0.4058   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -0.3247   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    0.6176   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    0.1943   -0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   -1.1945   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600   -1.6266   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -1.3033   -2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.5728    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -2.5248    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024   -0.3552    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.7570    2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    0.7673    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    2.0217    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.6444   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.8883   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    2.9081   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.4242   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042    1.3021   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544    0.5871   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001   -0.1263   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145   -0.3506    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.6243   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.0764    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -0.5261   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.3222    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    1.7197   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    2.4066    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.0366   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.5927    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -0.0286    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.8758    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.2271    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.9367    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3063   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.5155    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -0.9943   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -0.4727   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -2.1425   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.7716   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -2.4818    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.5765   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -1.6445   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -1.1456   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -2.7185   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044   -2.1214   -3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -2.0535    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -2.6235    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -0.0010    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -0.1057    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.7282    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    2.0802    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    3.1180   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    3.8523   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    2.5840   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.2399   -1.3879 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 13  1  0
 27 18  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
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
M  END


  Mrv0541 05061308532D          

 32 33  0  0  0  0            999 V2000
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   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
    9.2881    9.4875    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
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  2  1  0  0  0  0
 30 18  1  0  0  0  0
 31 17  1  0  0  0  0
 31 23  1  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036122

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

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

> <INCHI_KEY>
NIZBVVCYJIIIMW-UHFFFAOYSA-N

> <FORMULA>
C23H38O9

> <MOLECULAR_WEIGHT>
458.5424

> <EXACT_MASS>
458.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.992092213452636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9122494496666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.187889483064883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199090419450592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208398973095154

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
116.39209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036122
     RDKit          3D
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside
 70 71  0  0  0  0  0  0  0  0999 V2000
    9.0452    0.3378   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -0.5917    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.3850    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    1.0653    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.3324    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4849    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.7709    2.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    0.8009    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    0.6344    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.4988   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.8042    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.0629   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.7881   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.8250   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -1.6521   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -0.4058   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -0.3247   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    0.6176   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    0.1943   -0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   -1.1945   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600   -1.6266   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -1.3033   -2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.5728    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -2.5248    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024   -0.3552    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.7570    2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    0.7673    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    2.0217    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.6444   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.8883   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    2.9081   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.4242   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042    1.3021   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544    0.5871   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001   -0.1263   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145   -0.3506    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.6243   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.0764    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -0.5261   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.3222    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    1.7197   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    2.4066    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.0366   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.5927    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -0.0286    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.8758    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.2271    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.9367    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3063   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.5155    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -0.9943   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -0.4727   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -2.1425   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.7716   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -2.4818    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.5765   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -1.6445   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -1.1456   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -2.7185   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044   -2.1214   -3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -2.0535    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -2.6235    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -0.0010    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -0.1057    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.7282    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    2.0802    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    3.1180   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    3.8523   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    2.5840   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.2399   -1.3879 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 13  1  0
 27 18  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
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  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      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.676  13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.338  17.710   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      33.342  16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      30.675  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      28.007  16.170   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.340  11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      28.007  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      30.675  13.090   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   30                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   15                                                       
CONECT    7    9   14                                                       
CONECT    8   10   14                                                       
CONECT    9    7   16                                                       
CONECT   10    8   17                                                       
CONECT   11   14   18                                                       
CONECT   12   15   16                                                       
CONECT   13   19   24                                                       
CONECT   14    7    8   11                                                  
CONECT   15    6   12   25                                                  
CONECT   16    9   12   26                                                  
CONECT   17   10   18   31                                                  
CONECT   18   11   17   30                                                  
CONECT   19   13   20   32                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   31   32                                                  
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30    2   18                                                       
CONECT   31   17   23                                                       
CONECT   32   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0036122
HETATM    1  C1  UNL     1       9.045   0.338  -0.809  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.502  -0.592   0.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.982  -0.385   0.295  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.737   1.065   0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.222   1.332   0.690  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.559   0.485   1.719  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.164   0.771   2.981  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.112   0.801   1.901  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.246   0.634   0.688  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.695   1.499  -0.284  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.290  -0.804   0.223  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.437  -1.063  -0.961  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.003  -0.788  -0.753  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.780  -1.825  -0.269  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.120  -1.652  -0.053  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.720  -0.406  -0.325  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.040  -0.325  -0.085  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.015   0.618  -0.185  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.119   0.194  -0.978  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.260  -1.195  -0.867  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.560  -1.627  -1.463  1.00  0.00           C  
HETATM   22  O5  UNL     1      -7.673  -1.303  -2.814  1.00  0.00           O  
HETATM   23  C18 UNL     1      -6.252  -1.573   0.587  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.265  -2.525   0.837  1.00  0.00           O  
HETATM   25  C19 UNL     1      -6.602  -0.355   1.404  1.00  0.00           C  
HETATM   26  O7  UNL     1      -6.726  -0.757   2.734  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.636   0.767   1.221  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.209   2.022   1.340  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.972   0.644  -0.807  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.515   1.888  -1.090  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.674   2.908  -1.582  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.605   0.424  -1.014  1.00  0.00           C  
HETATM   33  H1  UNL     1       9.404   1.302  -0.376  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.254   0.587  -1.522  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.900  -0.126  -1.346  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.915  -0.351   1.246  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.685  -1.624  -0.060  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.517  -1.076   0.999  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.609  -0.526  -0.749  1.00  0.00           H  
HETATM   40  H8  UNL     1       7.116   1.322   1.652  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.208   1.720  -0.118  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.081   2.407   0.856  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.809   1.037  -0.320  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.639  -0.593   1.522  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.999  -0.029   3.517  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.015   1.876   2.202  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.720   0.227   2.779  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.211   0.937   0.969  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.305   1.306  -1.152  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.135  -1.516   1.059  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.355  -0.994  -0.105  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.791  -0.473  -1.820  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.583  -2.143  -1.297  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.309  -2.772  -0.065  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.709  -2.482   0.327  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.667   1.576  -0.556  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.430  -1.644  -1.438  1.00  0.00           H  
HETATM   58  H26 UNL     1      -8.383  -1.146  -0.866  1.00  0.00           H  
HETATM   59  H27 UNL     1      -7.686  -2.719  -1.325  1.00  0.00           H  
HETATM   60  H28 UNL     1      -7.504  -2.121  -3.329  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.311  -2.054   0.914  1.00  0.00           H  
HETATM   62  H30 UNL     1      -7.414  -2.623   1.811  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.598  -0.001   1.029  1.00  0.00           H  
HETATM   64  H32 UNL     1      -7.322  -0.106   3.208  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.787   0.728   1.949  1.00  0.00           H  
HETATM   66  H34 UNL     1      -7.051   2.080   0.854  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.820   3.118  -0.912  1.00  0.00           H  
HETATM   68  H36 UNL     1      -2.219   3.852  -1.729  1.00  0.00           H  
HETATM   69  H37 UNL     1      -1.247   2.584  -2.557  1.00  0.00           H  
HETATM   70  H38 UNL     1      -0.039   1.240  -1.388  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    8   44
CONECT    7   45
CONECT    8    9   46   47
CONECT    9   10   11   48
CONECT   10   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   14   32
CONECT   14   15   54
CONECT   15   16   16   55
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   56
CONECT   19   20
CONECT   20   21   23   57
CONECT   21   22   58   59
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   65
CONECT   28   66
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   67   68   69
CONECT   32   70
END

HMDB0036122
     RDKit          3D
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside
 70 71  0  0  0  0  0  0  0  0999 V2000
    9.0452    0.3378   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -0.5917    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.3850    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    1.0653    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.3324    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4849    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.7709    2.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    0.8009    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    0.6344    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.4988   -0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.8042    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.0629   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.7881   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.8250   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -1.6521   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -0.4058   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -0.3247   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    0.6176   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    0.1943   -0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605   -1.1945   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600   -1.6266   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -1.3033   -2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522   -1.5728    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -2.5248    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024   -0.3552    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.7570    2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    0.7673    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    2.0217    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.6444   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.8883   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    2.9081   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.4242   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042    1.3021   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544    0.5871   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001   -0.1263   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145   -0.3506    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.6243   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -1.0764    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -0.5261   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.3222    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    1.7197   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    2.4066    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.0366   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.5927    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -0.0286    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.8758    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.2271    2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.9367    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    1.3063   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.5155    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -0.9943   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -0.4727   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -2.1425   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.7716   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -2.4818    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.5765   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -1.6445   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3827   -1.1456   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -2.7185   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044   -2.1214   -3.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -2.0535    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -2.6235    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -0.0010    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224   -0.1057    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    0.7282    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    2.0802    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    3.1180   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    3.8523   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    2.5840   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.2399   -1.3879 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 13  1  0
 27 18  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
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6]-Gingerdiol 4'-O-b-D-glucopyranoside	Generator
[6]-Gingerdiol 4'-O-β-D-glucopyranoside	Generator

Chemical Formula

C₂₃H₃₈O₉

Average Molecular Weight

458.5424

Monoisotopic Molecular Weight

458.251582814

IUPAC Name

2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

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

InChI Key

NIZBVVCYJIIIMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Fatty alcohol
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Barth syndrome (PMID: 17082194)
Diabetic heart disease (PMID: 17487985)
Aging (PMID: 1629722)
Non-alcoholic fatty liver disease (PMID: 17900521)
Tangier disease (PMID: 11111099)

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Inner mitochondrial membrane (PMID: 31315173)

Inner mitochondrial membrane (PMID: 31315173)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (PMID: 19368971)

Biochemical process

Proton trap for oxidative phosphorylation (PMID: 12297275)

Biochemical pathway

Signaling pathway

Apoptosis (PMID: 19368971)

Role

Biological role

Stabilizing agent

Proton trap for oxidative phosphorylation (PMID: 12297275)
Stabilizing cytochrome oxidase (PMID: 10413476)
Stabilizing mitochondrial structure (PMID: 10413476;)

Transporter

Cholesterol translocation (PMID: 11111099)

Molecular messenger

Apoptosis (PMID: 19368971)

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	0.9 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.91	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.2	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	116.39 m³·mol⁻¹	ChemAxon
Polarizability	49.99 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]+	209.324	31661259
DarkChem	[M-H]-	208.9	31661259
DeepCCS	[M+H]+	216.194	30932474
DeepCCS	[M-H]-	213.551	30932474
DeepCCS	[M-2H]-	248.127	30932474
DeepCCS	[M+Na]+	224.099	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside	CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3573.8	Standard polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside	CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3756.4	Standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside	CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3778.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TMS,isomer #1	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3743.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TMS,isomer #2	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3754.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TMS,isomer #3	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1	3763.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TMS,isomer #4	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3758.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TMS,isomer #5	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3724.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TMS,isomer #6	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3761.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3624.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #10	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1	3669.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #11	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1	3639.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #12	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1	3684.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #13	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3656.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #14	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3665.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #15	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3691.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #2	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3631.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #3	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3629.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #4	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3590.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3627.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #6	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3651.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #7	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3639.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #8	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3599.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TMS,isomer #9	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3640.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3492.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #10	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3530.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #11	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3550.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #12	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3509.5	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #13	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3560.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #14	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3523.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #15	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3547.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #16	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3540.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #17	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1	3584.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #18	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1	3614.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #19	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3599.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3500.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #20	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3625.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3453.5	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3503.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C	3535.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3496.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #7	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3542.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #8	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3513.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TMS,isomer #9	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3536.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3406.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #10	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3455.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #11	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3460.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #12	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3506.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #13	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3471.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #14	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3470.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #15	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1	3592.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3371.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3422.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3378.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #5	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3402.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #6	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3387.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #7	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C	3450.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #8	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3497.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,4TMS,isomer #9	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3458.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,5TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3376.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,5TMS,isomer #2	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3403.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,5TMS,isomer #3	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3380.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,5TMS,isomer #4	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3364.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,5TMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3467.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,5TMS,isomer #6	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3468.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,6TMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3409.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TBDMS,isomer #1	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3982.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TBDMS,isomer #2	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3990.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TBDMS,isomer #3	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1	3991.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TBDMS,isomer #4	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4008.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TBDMS,isomer #5	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	3972.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,1TBDMS,isomer #6	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4016.5	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4087.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #10	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1	4107.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #11	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4062.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #12	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4121.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #13	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1	4092.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #14	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4115.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #15	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4120.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #2	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4087.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #3	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4090.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #4	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4041.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4090.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #6	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4090.5	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #7	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4094.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #8	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4044.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,2TBDMS,isomer #9	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4095.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #1	CCCCCC(CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4161.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #10	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4184.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #11	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4203.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #12	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4171.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #13	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4200.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #14	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4177.8	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #15	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4189.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #16	CCCCCC(O)CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4187.4	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #17	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(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)C2O)C(OC)=C1	4228.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #18	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4274.5	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #19	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4240.6	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #2	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4173.7	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #20	CCCCCC(O)CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1	4247.3	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #3	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4149.0	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #4	CCCCCC(CC(CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4160.5	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #5	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4196.2	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #6	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4166.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #7	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4191.1	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #8	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4173.9	Semi standard non polar	33892256
[6]-Gingerdiol 4'-O-beta-D-glucopyranoside,3TBDMS,isomer #9	CCCCCC(CC(O)CCC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	4187.6	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 4'-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9537700000-e4777e2d683eed9daa08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside GC-MS (3 TMS) - 70eV, Positive	splash10-0kmr-3631209000-9a939c9f99528b8aa871	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdiol 4'-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 4'-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0097-0180900000-a5d3f51cd6fbc0a6d8f3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-004i-1390100000-96134bd7e29415178f9e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-004i-6590000000-a322975b019fc77c201f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0a6r-2342900000-4494940f0c426facaebb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-004j-2391200000-1eb24b2a0745267e4be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-004j-3390000000-d36c08855cbc6e2729e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0a4i-0101900000-d9bd1afa46a585217f55	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0a4i-9346500000-5587983c24b940bfcada	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-056u-9471200000-24947b7291a7a302d512	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-00di-0030900000-00559b8479a1c0b3193b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-00c3-4749700000-245c4af6406bb21b5d95	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-014u-7921000000-bc524121af785e5d35db	2021-09-25	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

FDB014970

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

85182103

PDB ID

Not Available

ChEBI ID

172689

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for [6]-Gingerdiol 4'-O-beta-D-glucopyranoside (HMDB0036122)

MOL for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

3D MOL for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

3D SDF for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

3D-SDF for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

PDB for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

3D PDB for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

SMILES for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

INCHI for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

Structure for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

3D Structure for HMDB0036122 ([6]-Gingerdiol 4'-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra