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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:46:17 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038452

Secondary Accession Numbers

HMDB38452

Metabolite Identification

Common Name

28-Glucosylpomolate

Description

28-Glucosylpomolate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on 28-Glucosylpomolate.

Structure

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

  Mrv0541 02241211592D          

 45 50  0  0  0  0            999 V2000
   -2.8573   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0038452
     RDKit          3D
28-Glucosylpomolate
103108  0  0  0  0  0  0  0  0999 V2000
    1.8932   -4.8488    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -3.4736    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.6927   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.4977   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.2484   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.4570    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.1656    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0433   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.8070    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    0.2173    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.1394    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.4739    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.4659    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.1790   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3612    2.2752   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.4908   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.1486   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3778   -0.4393   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.6540   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.0572   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.7811   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7713    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6992    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2021    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.4310    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.0919    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.3730    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.1414    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    0.3526    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.2115   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254    1.0933   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.4109   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.9085   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784    1.1268   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.3585   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    1.6338   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.9250   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0493    2.0987    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.7053    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.5862    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -3.5716    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.8914    2.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -5.1868    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END

  Mrv0541 02241211592D          

 45 50  0  0  0  0            999 V2000
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    0.0014    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2860   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1450    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5722    1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038452

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3

> <INCHI_KEY>
RRIMLWHUVCZACL-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.87563018371897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.0764838213333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173864624548315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193767327966286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350024236008305

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.73430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038452
     RDKit          3D
28-Glucosylpomolate
103108  0  0  0  0  0  0  0  0999 V2000
    1.8932   -4.8488    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -3.4736    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.6927   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.4977   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.2484   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.4570    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.1656    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0433   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.8070    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    0.2173    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.1394    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.4739    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.4659    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.1790   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.8110   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2752   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.4908   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.1486   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    3.1994    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.4393   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.6540   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.0572   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.7811   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7713    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6992    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2021    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.4310    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.0919    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.3730    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.1414    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    0.3526    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.2115   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254    1.0933   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.4109   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.9085   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784    1.1268   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.3585   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    1.6338   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.9250   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.1201   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0987    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.7053    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.5862    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -3.5716    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.8914    2.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -5.1868    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -4.8531    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -5.6132    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0845    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -4.4280   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -4.2009   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.6680   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -2.1903   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.9486    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.6923    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.2214    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    0.0245    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0120    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    3.1710    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    2.0666   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.4861   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.6522   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.3098   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    4.0546    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.0674   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -1.0603   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.2651   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    1.3450   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2014   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.7339   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.0244   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.2965    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.1242    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.2819    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.5987   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    3.2589    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.2482    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.5286    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.9066    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.3546    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.3471    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942   -0.3823    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.8150   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    1.3630   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -1.4546   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.9415   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -1.5929   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    1.0246   -3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    2.2073   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.6398   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    2.3280   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    2.5088   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.8109   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.7783   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    3.0396   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.5718    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.7402    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.8397   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -2.4557   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.2473    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.7496    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -4.4927    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.4089    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43  2  1  0
 42  5  1  0
 18  9  1  0
 40 22  1  0
 40 27  1  0
 37 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  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      -5.334  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.999  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.664  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.664  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.523   4.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.003   2.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.514   2.632   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.334  -0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.334  -1.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.999  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.999   0.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.664   1.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.332   0.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.003   1.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.337   0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.669   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.669   2.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.337   3.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.337   5.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.337  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.003  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.332  -0.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.332  -2.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.666  -0.951   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.001  -1.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.001  -3.261   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.333  -4.031   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.657  -5.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.666  -4.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.675  -5.209   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.669  -1.721   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.669  -0.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.004   0.589   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.894  -3.056   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.336  -0.181   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.336  -1.721   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -2.491   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.998  -1.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.998  -0.181   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   0.586   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668   2.126   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.333   0.589   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.333  -2.491   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  -4.031   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.333  -4.801   0.000  0.00  0.00           O+0
CONECT    1    2    9   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   10   22   34                                             
CONECT    5    6                                                            
CONECT    6    5    7   14   18                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10   24                                             
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14    6   13   15                                                  
CONECT   15   14   16   20   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    6   17   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4   13   21   23                                             
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   15   31   33                                                  
CONECT   33   32   35                                                       
CONECT   34    4                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0038452
HETATM    1  C1  UNL     1       1.893  -4.849   1.841  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.105  -3.474   1.240  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.434  -3.693  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.518  -2.498  -1.049  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.833  -1.248  -0.485  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.827  -0.457   0.214  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.695  -0.166   1.414  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.985   0.043  -0.346  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.955   0.807   0.312  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.213   0.217   0.304  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.103   1.139   0.850  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.373   0.474   1.332  1.00  0.00           C  
HETATM   13  O4  UNL     1       8.004  -0.466   2.316  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.516   2.179  -0.190  1.00  0.00           C  
HETATM   15  O5  UNL     1       8.691   1.811  -0.832  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.361   2.275  -1.165  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.346   3.491  -1.814  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.086   2.149  -0.364  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.023   3.199   0.546  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.378  -0.439  -1.697  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.432   0.654  -1.350  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.871   0.057  -0.844  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.390  -0.781  -1.976  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.511  -0.771   0.363  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.174  -0.699   1.503  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.341   0.202   1.723  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.928   0.431   0.350  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.264   1.092   0.370  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.268   2.373   1.217  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.180   0.141   1.150  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.635   0.353   0.826  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.976   0.211  -0.617  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.025   1.093  -0.916  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.792   0.411  -1.542  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.345  -0.909  -2.008  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.378   1.127  -2.775  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.768   1.359  -0.993  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.744   1.634  -2.042  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.379   1.925  -1.567  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.855   1.120  -0.440  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.049   2.099   0.438  1.00  0.00           C  
HETATM   42  C34 UNL     1       0.635  -1.705   0.217  1.00  0.00           C  
HETATM   43  C35 UNL     1       0.859  -2.586   1.413  1.00  0.00           C  
HETATM   44  C36 UNL     1      -0.273  -3.572   1.581  1.00  0.00           C  
HETATM   45  O9  UNL     1       1.154  -1.891   2.587  1.00  0.00           O  
HETATM   46  H1  UNL     1       2.850  -5.187   2.293  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.161  -4.853   2.669  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.676  -5.613   1.066  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.968  -3.085   1.825  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.750  -4.428  -0.676  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.442  -4.201  -0.210  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.055  -2.668  -2.060  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.566  -2.190  -1.276  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.654   0.949   1.348  1.00  0.00           H  
HETATM   55  H10 UNL     1       6.611   1.692   1.675  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.024   1.221   1.826  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.902   0.024   0.491  1.00  0.00           H  
HETATM   58  H13 UNL     1       7.354  -0.012   2.916  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.654   3.171   0.250  1.00  0.00           H  
HETATM   60  H15 UNL     1       9.488   2.067  -0.315  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.462   1.486  -1.923  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.155   3.652  -2.357  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.244   2.310  -1.091  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.043   4.055   0.085  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.318   0.067  -2.079  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.981  -1.060  -2.503  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.285   1.265  -2.267  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.794   1.345  -0.578  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.272  -0.201  -2.915  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.879  -1.734  -2.108  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.463  -1.024  -1.898  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.924  -1.297   2.368  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.061   1.124   2.243  1.00  0.00           H  
HETATM   74  H29 UNL     1      -3.131  -0.282   2.331  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.123  -0.599  -0.020  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.004   3.259   0.626  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.766   2.248   2.173  1.00  0.00           H  
HETATM   78  H33 UNL     1      -5.360   2.529   1.472  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.887  -0.907   1.041  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.088   0.355   2.257  1.00  0.00           H  
HETATM   81  H36 UNL     1      -6.979   1.347   1.181  1.00  0.00           H  
HETATM   82  H37 UNL     1      -7.194  -0.382   1.453  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.422  -0.815  -0.777  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.524   1.363  -0.115  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.279  -1.455  -2.348  1.00  0.00           H  
HETATM   86  H41 UNL     1      -4.690  -0.942  -2.893  1.00  0.00           H  
HETATM   87  H42 UNL     1      -4.915  -1.593  -1.249  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.627   1.025  -3.598  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.484   2.207  -2.587  1.00  0.00           H  
HETATM   90  H45 UNL     1      -7.307   0.640  -3.113  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.367   2.328  -0.905  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.057   2.509  -2.695  1.00  0.00           H  
HETATM   93  H48 UNL     1      -3.677   0.811  -2.812  1.00  0.00           H  
HETATM   94  H49 UNL     1      -1.677   1.778  -2.441  1.00  0.00           H  
HETATM   95  H50 UNL     1      -2.314   3.040  -1.380  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.350   1.572   1.083  1.00  0.00           H  
HETATM   97  H52 UNL     1      -1.712   2.740   1.052  1.00  0.00           H  
HETATM   98  H53 UNL     1      -0.545   2.840  -0.256  1.00  0.00           H  
HETATM   99  H54 UNL     1       0.178  -2.456  -0.527  1.00  0.00           H  
HETATM  100  H55 UNL     1      -1.212  -3.247   1.082  1.00  0.00           H  
HETATM  101  H56 UNL     1      -0.547  -3.750   2.637  1.00  0.00           H  
HETATM  102  H57 UNL     1       0.004  -4.493   1.028  1.00  0.00           H  
HETATM  103  H58 UNL     1       0.945  -2.409   3.379  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   43   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   20   42
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   54
CONECT   10   11
CONECT   11   12   14   55
CONECT   12   13   56   57
CONECT   13   58
CONECT   14   15   16   59
CONECT   15   60
CONECT   16   17   18   61
CONECT   17   62
CONECT   18   19   63
CONECT   19   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   24   40
CONECT   23   69   70   71
CONECT   24   25   25   42
CONECT   25   26   72
CONECT   26   27   73   74
CONECT   27   28   40   75
CONECT   28   29   30   37
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   36   37
CONECT   35   85   86   87
CONECT   36   88   89   90
CONECT   37   38   91
CONECT   38   39   92   93
CONECT   39   40   94   95
CONECT   40   41
CONECT   41   96   97   98
CONECT   42   43   99
CONECT   43   44   45
CONECT   44  100  101  102
CONECT   45  103
END

HMDB0038452
     RDKit          3D
28-Glucosylpomolate
103108  0  0  0  0  0  0  0  0999 V2000
    1.8932   -4.8488    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -3.4736    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.6927   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.4977   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.2484   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.4570    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.1656    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0433   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.8070    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    0.2173    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.1394    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.4739    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.4659    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.1790   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.8110   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2752   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.4908   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.1486   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    3.1994    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.4393   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.6540   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.0572   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.7811   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7713    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6992    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2021    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.4310    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.0919    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.3730    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.1414    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    0.3526    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.2115   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254    1.0933   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.4109   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.9085   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784    1.1268   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.3585   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    1.6338   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.9250   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.1201   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0987    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.7053    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.5862    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -3.5716    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.8914    2.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -5.1868    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -4.8531    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -5.6132    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0845    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -4.4280   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -4.2009   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.6680   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -2.1903   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.9486    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.6923    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.2214    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    0.0245    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0120    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    3.1710    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    2.0666   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.4861   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.6522   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.3098   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    4.0546    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.0674   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -1.0603   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.2651   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    1.3450   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2014   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.7339   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.0244   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.2965    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.1242    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.2819    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.5987   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    3.2589    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.2482    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.5286    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.9066    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.3546    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.3471    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942   -0.3823    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.8150   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    1.3630   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -1.4546   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.9415   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -1.5929   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    1.0246   -3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    2.2073   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.6398   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    2.3280   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    2.5088   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.8109   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.7783   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    3.0396   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.5718    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.7402    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.8397   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -2.4557   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.2473    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.7496    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -4.4927    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.4089    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43  2  1  0
 42  5  1  0
 18  9  1  0
 40 22  1  0
 40 27  1  0
 37 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Glucosylpomolic acid	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₆H₅₈O₉

Average Molecular Weight

634.8403

Monoisotopic Molecular Weight

634.408083454

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

83725-24-0

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3

InChI Key

RRIMLWHUVCZACL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038452)

Source

Endogenous

Endogenous (HMDB: HMDB0038452)

Plant

Plant (HMDB: HMDB0038452)

Animal

Animal (HMDB: HMDB0038452)

Exogenous

Food

Food (HMDB: HMDB0038452)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038452)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038452)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038452)

Lipid metabolism pathway (HMDB: HMDB0038452)

Cellular process

Cell signaling (HMDB: HMDB0038452)

Biochemical process

Lipid transport (HMDB: HMDB0038452)

Role

Biological role

Energy source (HMDB: HMDB0038452)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038452)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	279 - 280 °C	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	0.032 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.08	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.73 m³·mol⁻¹	ChemAxon
Polarizability	70.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.234	31661259
DarkChem	[M-H]-	231.245	31661259
DeepCCS	[M-2H]-	281.922	30932474
DeepCCS	[M+Na]+	257.038	30932474
AllCCS	[M+H]+	247.7	32859911
AllCCS	[M+H-H2O]+	247.0	32859911
AllCCS	[M+NH4]+	248.4	32859911
AllCCS	[M+Na]+	248.6	32859911
AllCCS	[M-H]-	223.1	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	231.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Glucosylpomolate	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	3038.5	Standard polar	33892256
28-Glucosylpomolate	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	4463.1	Standard non polar	33892256
28-Glucosylpomolate	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O	5213.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Glucosylpomolate,1TMS,isomer #1	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	5051.3	Semi standard non polar	33892256
28-Glucosylpomolate,1TMS,isomer #2	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	5033.5	Semi standard non polar	33892256
28-Glucosylpomolate,1TMS,isomer #3	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5067.8	Semi standard non polar	33892256
28-Glucosylpomolate,1TMS,isomer #4	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5069.7	Semi standard non polar	33892256
28-Glucosylpomolate,1TMS,isomer #5	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5085.2	Semi standard non polar	33892256
28-Glucosylpomolate,1TMS,isomer #6	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5062.3	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #1	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4995.3	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #10	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5022.4	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #11	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5041.3	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #12	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5022.8	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #13	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5040.3	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #14	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5025.8	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #15	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5048.5	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #2	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4990.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #3	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4992.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #4	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4978.3	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #5	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4940.9	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #6	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4978.7	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #7	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4968.5	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #8	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4965.6	Semi standard non polar	33892256
28-Glucosylpomolate,2TMS,isomer #9	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4962.0	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #1	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4927.1	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #10	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4857.1	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #11	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4912.8	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #12	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4917.9	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #13	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4916.9	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #14	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4920.8	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #15	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4912.1	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #16	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4928.9	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #17	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5020.9	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #18	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5006.1	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #19	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5015.8	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #2	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4932.1	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #20	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5003.8	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #3	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4931.8	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #4	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4880.0	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #5	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4933.1	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #6	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4925.3	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #7	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4865.5	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #8	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	4940.8	Semi standard non polar	33892256
28-Glucosylpomolate,3TMS,isomer #9	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C	4852.4	Semi standard non polar	33892256
28-Glucosylpomolate,1TBDMS,isomer #1	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	5249.9	Semi standard non polar	33892256
28-Glucosylpomolate,1TBDMS,isomer #2	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5247.3	Semi standard non polar	33892256
28-Glucosylpomolate,1TBDMS,isomer #3	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5265.9	Semi standard non polar	33892256
28-Glucosylpomolate,1TBDMS,isomer #4	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5284.9	Semi standard non polar	33892256
28-Glucosylpomolate,1TBDMS,isomer #5	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5293.9	Semi standard non polar	33892256
28-Glucosylpomolate,1TBDMS,isomer #6	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5276.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #1	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	5389.6	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #10	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5430.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #11	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5443.0	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #12	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5434.7	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #13	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5461.8	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #14	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5447.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #15	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O	5466.9	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #2	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	5404.8	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #3	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	5401.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #4	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O	5395.4	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #5	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5331.7	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #6	CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5361.4	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #7	CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5378.2	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #8	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5363.4	Semi standard non polar	33892256
28-Glucosylpomolate,2TBDMS,isomer #9	CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C	5373.1	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 - 28-Glucosylpomolate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	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 - 28-Glucosylpomolate 10V, Positive-QTOF	splash10-0aor-0200914000-3230e27e7c5371df707b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Positive-QTOF	splash10-0a4i-0200911000-d73f065bfc2aaf78cb65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Positive-QTOF	splash10-0a4i-2402902000-e85f85f3f86b25baa99c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Negative-QTOF	splash10-0ul0-1100915000-ee159a3f019fa92b1968	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Negative-QTOF	splash10-0uk9-2300901000-8ca503bd1670593b9493	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Negative-QTOF	splash10-00dl-7100900000-5424f55790ad6e9dec96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Negative-QTOF	splash10-001i-0000209000-adfc6ab503674dcd2947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Negative-QTOF	splash10-001i-0100419000-2a259ad9611580ec4c82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Negative-QTOF	splash10-05fr-2000900000-1ea3200849d1fb1325f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Positive-QTOF	splash10-000i-0000519000-9fbba158021357f56abd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Positive-QTOF	splash10-00dr-0570915000-8550ac4623187979fe47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Positive-QTOF	splash10-0a4i-8921530000-382ff3b407b8efb3b6b5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017811

KNApSAcK ID

C00055653

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

76155900

PDB ID

Not Available

ChEBI ID

176266

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 28-Glucosylpomolate (HMDB0038452)

MOL for HMDB0038452 (28-Glucosylpomolate)

3D MOL for HMDB0038452 (28-Glucosylpomolate)

3D SDF for HMDB0038452 (28-Glucosylpomolate)

3D-SDF for HMDB0038452 (28-Glucosylpomolate)

PDB for HMDB0038452 (28-Glucosylpomolate)

3D PDB for HMDB0038452 (28-Glucosylpomolate)

SMILES for HMDB0038452 (28-Glucosylpomolate)

INCHI for HMDB0038452 (28-Glucosylpomolate)

Structure for HMDB0038452 (28-Glucosylpomolate)

3D Structure for HMDB0038452 (28-Glucosylpomolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra