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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:12:23 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036966

Secondary Accession Numbers

HMDB36966

Metabolite Identification

Common Name

28-Glucopyranosyl-3-methyloleanolic acid

Description

28-Glucopyranosyl-3-methyloleanolic acid 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-Glucopyranosyl-3-methyloleanolic acid.

Structure

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


  Mrv0541 05061309292D          

 45 50  0  0  0  0            999 V2000
    5.3795    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9913    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9926    2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    1.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  9  2  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
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 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
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 32  2  1  0  0  0  0
 32 15  1  0  0  0  0
 32 19  1  0  0  0  0
 33  3  1  0  0  0  0
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 33 24  1  0  0  0  0
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 34 13  1  0  0  0  0
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 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 35 21  1  0  0  0  0
 36  7  1  0  0  0  0
 36 14  1  0  0  0  0
 36 25  1  0  0  0  0
 36 35  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  1  0  0  0  0
 37 22  1  0  0  0  0
 37 31  1  0  0  0  0
 38 20  1  0  0  0  0
 39 27  1  0  0  0  0
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 41 29  1  0  0  0  0
 42 31  2  0  0  0  0
 43  8  1  0  0  0  0
 43 26  1  0  0  0  0
 44 23  1  0  0  0  0
 44 30  1  0  0  0  0
 45 30  1  0  0  0  0
 45 31  1  0  0  0  0
M  END

HMDB0036966
     RDKit          3D
28-Glucopyranosyl-3-methyloleanolic acid
105110  0  0  0  0  0  0  0  0999 V2000
    7.7466    3.1519   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    2.8320    0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6609    0.1375    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.2560    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44101  1  0
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 45103  1  0
 45104  1  0
 45105  1  0
M  END


  Mrv0541 05061309292D          

 45 50  0  0  0  0            999 V2000
    5.3795    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0926   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4202    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9926    2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5637    1.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21  9  2  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 25 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27 23  1  0  0  0  0
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 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 15  1  0  0  0  0
 32 19  1  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34  5  1  0  0  0  0
 34 13  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 35 21  1  0  0  0  0
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 37 22  1  0  0  0  0
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 41 29  1  0  0  0  0
 42 31  2  0  0  0  0
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 45 30  1  0  0  0  0
 45 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036966

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3

> <INCHI_KEY>
RMYQUHMJDCWPQR-UHFFFAOYSA-N

> <FORMULA>
C37H60O8

> <MOLECULAR_WEIGHT>
632.8675

> <EXACT_MASS>
632.428818896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97490571665078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,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>
5.50

> <JCHEM_LOGP>
4.969891843666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194594801649718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196142393722758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093680175836

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
170.80689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036966
     RDKit          3D
28-Glucopyranosyl-3-methyloleanolic acid
105110  0  0  0  0  0  0  0  0999 V2000
    7.7466    3.1519   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    2.8320    0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    2.0245    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    0.6485    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.3584    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    0.1375    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.2560    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    1.4721    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    1.8535    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.9181   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.4374   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -0.3747   -2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.8245    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3776   -1.6176    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -1.7652   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -2.2202   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -3.7323   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -4.3185   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -3.8783    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9013   -3.9573   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -2.5038   -2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.6085   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3719    3.2899    2.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3865   -0.6121   -2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0750   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.4832   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -2.7608   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    2.5414    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    3.6552   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    3.2152    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    3.6898   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4589   -0.2013   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -3.4736   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.5868   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -3.2190   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    4.2836   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    3.2643   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    4.3811   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.2972    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.8513    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    3.3336    2.0264 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
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  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
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 43  3  1  0
 13  6  1  0
 41 16  1  0
 41 11  1  0
 24 17  1  0
 37 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 28 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  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      10.042   9.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.062   9.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.040  -0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.060  -0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.383   4.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.384   1.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.057   4.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.951   1.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.051   5.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.717   5.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.717   0.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.284   2.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.050   3.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.051   1.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.386   7.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.718   2.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.386   5.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.052   3.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.718   7.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.053  -1.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.385   5.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.718   5.799   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.053  -0.361   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.384   1.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.717   3.489   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.284   1.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.387   0.409   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.387   1.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.053   2.719   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.719   1.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.386   4.259   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.052   8.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.050   0.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.384   2.719   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.385   3.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.051   2.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.052   5.029   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.387  -2.671   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.720  -0.361   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.720   2.719   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.053   4.259   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.719   5.029   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.618   0.409   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.719   0.409   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.386   2.719   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   43                                                            
CONECT    9   10   21                                                       
CONECT   10    9   25                                                       
CONECT   11   14   24                                                       
CONECT   12   13   26                                                       
CONECT   13   12   34                                                       
CONECT   14   11   36                                                       
CONECT   15   17   32                                                       
CONECT   16   18   35                                                       
CONECT   17   15   37                                                       
CONECT   18   16   37                                                       
CONECT   19   22   32                                                       
CONECT   20   23   38                                                       
CONECT   21    9   22   35                                                  
CONECT   22   19   21   37                                                  
CONECT   23   20   27   44                                                  
CONECT   24   11   33   34                                                  
CONECT   25   10   34   36                                                  
CONECT   26   12   33   43                                                  
CONECT   27   23   28   39                                                  
CONECT   28   27   29   40                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   44   45                                                  
CONECT   31   37   42   45                                                  
CONECT   32    1    2   15   19                                             
CONECT   33    3    4   24   26                                             
CONECT   34    5   13   24   25                                             
CONECT   35    6   16   21   36                                             
CONECT   36    7   14   25   35                                             
CONECT   37   17   18   22   31                                             
CONECT   38   20                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   31                                                            
CONECT   43    8   26                                                       
CONECT   44   23   30                                                       
CONECT   45   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0036966
HETATM    1  C1  UNL     1       7.747   3.152  -0.243  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.884   2.832   0.791  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.868   2.025   0.302  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.117   0.648   0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.087  -0.358   0.582  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.661   0.137   0.811  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.598   0.256   2.345  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.528   1.472   0.169  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.093   1.854   0.123  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.244   0.918  -0.675  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.885  -0.437  -0.929  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.632  -0.375  -2.215  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.632  -0.825   0.279  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.739  -1.183   1.417  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.378  -1.618   1.106  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.097  -1.765  -0.110  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.517  -2.220  -0.269  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.459  -3.732  -0.255  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.795  -4.319  -0.657  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.952  -3.878   0.157  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.618  -5.843  -0.628  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.901  -3.957  -2.129  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.931  -2.504  -2.361  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.251  -1.608  -1.385  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.348  -0.730  -0.810  1.00  0.00           C  
HETATM   26  O2  UNL     1      -4.565  -0.924  -1.069  1.00  0.00           O  
HETATM   27  O3  UNL     1      -3.067   0.330   0.028  1.00  0.00           O  
HETATM   28  C25 UNL     1      -4.060   1.170   0.582  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.963   2.477   0.170  1.00  0.00           O  
HETATM   30  C26 UNL     1      -5.223   3.058   0.288  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.001   2.918  -1.026  1.00  0.00           C  
HETATM   32  O5  UNL     1      -5.266   3.567  -2.013  1.00  0.00           O  
HETATM   33  C28 UNL     1      -6.012   2.491   1.448  1.00  0.00           C  
HETATM   34  O6  UNL     1      -6.927   3.450   1.925  1.00  0.00           O  
HETATM   35  C29 UNL     1      -5.081   2.122   2.587  1.00  0.00           C  
HETATM   36  O7  UNL     1      -4.372   3.290   2.927  1.00  0.00           O  
HETATM   37  C30 UNL     1      -4.160   1.031   2.090  1.00  0.00           C  
HETATM   38  O8  UNL     1      -4.810  -0.187   2.396  1.00  0.00           O  
HETATM   39  C31 UNL     1      -1.386  -0.612  -2.123  1.00  0.00           C  
HETATM   40  C32 UNL     1      -0.006  -1.075  -2.412  1.00  0.00           C  
HETATM   41  C33 UNL     1       0.795  -1.483  -1.209  1.00  0.00           C  
HETATM   42  C34 UNL     1       1.559  -2.761  -1.571  1.00  0.00           C  
HETATM   43  C35 UNL     1       4.484   2.541   0.570  1.00  0.00           C  
HETATM   44  C36 UNL     1       4.267   3.655  -0.486  1.00  0.00           C  
HETATM   45  C37 UNL     1       4.287   3.215   1.866  1.00  0.00           C  
HETATM   46  H1  UNL     1       7.267   3.690  -1.076  1.00  0.00           H  
HETATM   47  H2  UNL     1       8.608   3.772   0.105  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.124   2.191  -0.703  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.026   1.914  -0.791  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.428   0.776   1.924  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.073   0.294   0.366  1.00  0.00           H  
HETATM   52  H7  UNL     1       5.228  -1.200   1.329  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.257  -0.810  -0.382  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.416  -0.736   2.824  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.953   1.054   2.692  1.00  0.00           H  
HETATM   56  H11 UNL     1       4.618   0.494   2.774  1.00  0.00           H  
HETATM   57  H12 UNL     1       3.837   1.314  -0.913  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.997   2.853  -0.347  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.746   1.971   1.183  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.955   1.324  -1.667  1.00  0.00           H  
HETATM   61  H16 UNL     1       0.317   0.745  -0.050  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.263  -1.080  -3.028  1.00  0.00           H  
HETATM   63  H18 UNL     1       3.697  -0.688  -2.172  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.502   0.617  -2.752  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.213  -1.768   0.036  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.571  -0.304   2.110  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.168  -2.061   1.996  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.273  -1.829   1.947  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.044  -1.978   0.708  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.742  -4.125  -1.010  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.231  -4.070   0.763  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.843  -3.581  -0.434  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.305  -4.781   0.742  1.00  0.00           H  
HETATM   74  H29 UNL     1      -3.687  -3.141   0.932  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.598  -6.325  -0.785  1.00  0.00           H  
HETATM   76  H31 UNL     1      -2.164  -6.111   0.353  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.885  -6.096  -1.406  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.788  -4.447  -2.541  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.956  -4.372  -2.590  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.011  -2.218  -2.553  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.471  -2.333  -3.383  1.00  0.00           H  
HETATM   82  H37 UNL     1      -5.044   0.776   0.190  1.00  0.00           H  
HETATM   83  H38 UNL     1      -5.155   4.170   0.465  1.00  0.00           H  
HETATM   84  H39 UNL     1      -6.992   3.407  -0.943  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.177   1.860  -1.281  1.00  0.00           H  
HETATM   86  H41 UNL     1      -5.408   3.186  -2.906  1.00  0.00           H  
HETATM   87  H42 UNL     1      -6.628   1.614   1.162  1.00  0.00           H  
HETATM   88  H43 UNL     1      -7.687   3.026   2.396  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.696   1.783   3.450  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.164   3.248   3.904  1.00  0.00           H  
HETATM   91  H46 UNL     1      -3.193   1.002   2.590  1.00  0.00           H  
HETATM   92  H47 UNL     1      -5.715  -0.218   2.002  1.00  0.00           H  
HETATM   93  H48 UNL     1      -1.398   0.400  -1.672  1.00  0.00           H  
HETATM   94  H49 UNL     1      -1.887  -0.467  -3.128  1.00  0.00           H  
HETATM   95  H50 UNL     1      -0.058  -1.889  -3.165  1.00  0.00           H  
HETATM   96  H51 UNL     1       0.459  -0.201  -2.966  1.00  0.00           H  
HETATM   97  H52 UNL     1       1.538  -3.474  -0.694  1.00  0.00           H  
HETATM   98  H53 UNL     1       2.642  -2.587  -1.735  1.00  0.00           H  
HETATM   99  H54 UNL     1       1.177  -3.219  -2.493  1.00  0.00           H  
HETATM  100  H55 UNL     1       3.380   4.284  -0.214  1.00  0.00           H  
HETATM  101  H56 UNL     1       4.258   3.264  -1.500  1.00  0.00           H  
HETATM  102  H57 UNL     1       5.127   4.381  -0.390  1.00  0.00           H  
HETATM  103  H58 UNL     1       4.629   4.297   1.792  1.00  0.00           H  
HETATM  104  H59 UNL     1       4.831   2.851   2.733  1.00  0.00           H  
HETATM  105  H60 UNL     1       3.183   3.334   2.026  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4   43   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7    8   13
CONECT    7   54   55   56
CONECT    8    9   43   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   13   41
CONECT   12   62   63   64
CONECT   13   14   65
CONECT   14   15   66   67
CONECT   15   16   16   68
CONECT   16   17   41
CONECT   17   18   24   69
CONECT   18   19   70   71
CONECT   19   20   21   22
CONECT   20   72   73   74
CONECT   21   75   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   39
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   37   82
CONECT   29   30
CONECT   30   31   33   83
CONECT   31   32   84   85
CONECT   32   86
CONECT   33   34   35   87
CONECT   34   88
CONECT   35   36   37   89
CONECT   36   90
CONECT   37   38   91
CONECT   38   92
CONECT   39   40   93   94
CONECT   40   41   95   96
CONECT   41   42
CONECT   42   97   98   99
CONECT   43   44   45
CONECT   44  100  101  102
CONECT   45  103  104  105
END

HMDB0036966
     RDKit          3D
28-Glucopyranosyl-3-methyloleanolic acid
105110  0  0  0  0  0  0  0  0999 V2000
    7.7466    3.1519   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835    2.8320    0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    2.0245    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    0.6485    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.3584    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    0.1375    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.2560    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    1.4721    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    1.8535    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.9181   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.4374   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -0.3747   -2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.8245    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -1.1831    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -1.6176    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -1.7652   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -2.2202   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -3.7323   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -4.3185   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -3.8783    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -5.8425   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -3.9573   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -2.5038   -2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.6085   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -0.7300   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -0.9244   -1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    0.3297    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    1.1703    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    2.4769    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    3.0578    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    2.9182   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    3.5669   -2.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124    2.4913    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    3.4498    1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    2.1223    2.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719    3.2899    2.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    1.0309    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -0.1873    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -0.6121   -2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0750   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.4832   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -2.7608   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    2.5414    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    3.6552   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    3.2152    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    3.6898   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080    3.7715    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    2.1909   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    1.9139   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283    0.7764    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.2936    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -1.2001    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -0.8104   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.7361    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.0535    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.4942    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    1.3142   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    2.8527   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.9711    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.3238   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    0.7455   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -1.0799   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -0.6883   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.6171   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.7677    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -0.3036    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.0607    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.8290    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -1.9781    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -4.1254   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -4.0698    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -3.5810   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -4.7807    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -3.1407    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -6.3249   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -6.1107    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -6.0955   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -4.4466   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -4.3724   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -2.2177   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.3329   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    0.7764    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    4.1697    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    3.4075   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    1.8596   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    3.1862   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    1.6144    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6867    3.0264    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    1.7831    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    3.2478    3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.0020    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.2185    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.3997   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -0.4668   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -1.8887   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.2013   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -3.4736   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.5868   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -3.2190   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    4.2836   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    3.2643   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    4.3811   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.2972    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    2.8513    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    3.3336    2.0264 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
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  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
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 43  3  1  0
 13  6  1  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
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 40 96  1  0
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 45105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Glucopyranosyl-3-methyloleanolate	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,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

C₃₇H₆₀O₈

Average Molecular Weight

632.8675

Monoisotopic Molecular Weight

632.428818896

IUPAC Name

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

CAS Registry Number

51996-63-5

SMILES

COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C

InChI Identifier

InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3

InChI Key

RMYQUHMJDCWPQR-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
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036966)
Cell membrane (HMDB: HMDB0036966)

Cellular substructure

Extracellular (HMDB: HMDB0036966)
Membrane (HMDB: HMDB0036966)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036966)

Source

Endogenous

Endogenous (HMDB: HMDB0036966)

Animal

Animal (HMDB: HMDB0036966)

Exogenous

Food

Food (HMDB: HMDB0036966)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036966)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036966)

Cellular process

Cell signaling (HMDB: HMDB0036966)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036966)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036966)

Nutrient

Nutrient (HMDB: HMDB0036966)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036966)

Emulsifier (HMDB: HMDB0036966)

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	0.0046 g/L	ALOGPS
logP	5.5	ALOGPS
logP	4.97	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.81 m³·mol⁻¹	ChemAxon
Polarizability	71.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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]+	243.383	31661259
DarkChem	[M-H]-	231.545	31661259
DeepCCS	[M-2H]-	273.983	30932474
DeepCCS	[M+Na]+	248.853	30932474
AllCCS	[M+H]+	254.6	32859911
AllCCS	[M+H-H2O]+	253.8	32859911
AllCCS	[M+NH4]+	255.2	32859911
AllCCS	[M+Na]+	255.4	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	226.3	32859911
AllCCS	[M+HCOO]-	231.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
28-Glucopyranosyl-3-methyloleanolic acid	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C	2990.7	Standard polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C	4326.5	Standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C	4968.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
28-Glucopyranosyl-3-methyloleanolic acid,1TMS,isomer #1	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)CCC23C)C1(C)C	4714.1	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TMS,isomer #2	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)CCC23C)C1(C)C	4701.2	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TMS,isomer #3	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)C	4694.6	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TMS,isomer #4	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)C	4694.2	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TMS,isomer #1	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)CCC23C)C1(C)C	4668.1	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TMS,isomer #2	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)C	4663.0	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TMS,isomer #3	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)C	4673.7	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TMS,isomer #4	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)C	4653.8	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TMS,isomer #5	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)C	4652.1	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TMS,isomer #6	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)C	4661.4	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,3TMS,isomer #1	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CCC23C)C1(C)C	4637.3	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,3TMS,isomer #2	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CCC23C)C1(C)C	4633.1	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,3TMS,isomer #3	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)C	4639.4	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,3TMS,isomer #4	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC23C)C1(C)C	4637.8	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TBDMS,isomer #1	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)CCC23C)C1(C)C	4913.7	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TBDMS,isomer #2	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CCC23C)C1(C)C	4910.7	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TBDMS,isomer #3	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CCC23C)C1(C)C	4896.9	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,1TBDMS,isomer #4	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C	4903.3	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TBDMS,isomer #1	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CCC23C)C1(C)C	5055.9	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TBDMS,isomer #2	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CCC23C)C1(C)C	5059.5	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TBDMS,isomer #3	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C	5063.2	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TBDMS,isomer #4	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CCC23C)C1(C)C	5061.9	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TBDMS,isomer #5	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C	5059.0	Semi standard non polar	33892256
28-Glucopyranosyl-3-methyloleanolic acid,2TBDMS,isomer #6	COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC23C)C1(C)C	5072.2	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-Glucopyranosyl-3-methyloleanolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-8710419000-0ce34e35d14b8fab3497	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid GC-MS (TBDMS_2_6) - 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-Glucopyranosyl-3-methyloleanolic acid 10V, Positive-QTOF	splash10-0fl0-0200903000-e54c2c7d25da84e951cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 20V, Positive-QTOF	splash10-0uk9-0300900000-66b37868d63fb4040923	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 40V, Positive-QTOF	splash10-0fft-3734911000-2a112d86c566bc94f482	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 10V, Negative-QTOF	splash10-0fsi-1100905000-fbab1aae658cb6696e88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 20V, Negative-QTOF	splash10-0i00-2300901000-b9ebeb6b49f5b1eec23b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 40V, Negative-QTOF	splash10-0fr6-9100800000-74cfc03ce0e8a6338317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 10V, Positive-QTOF	splash10-001i-0000609000-78e7d9133047b7af1f0c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 20V, Positive-QTOF	splash10-001r-3300922000-a6faabc0c4448a664299	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 40V, Positive-QTOF	splash10-0fc9-1879700000-39e72ddee55688c8df09	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 10V, Negative-QTOF	splash10-001i-0000109000-2bd7b7224680c4fecec0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 20V, Negative-QTOF	splash10-001i-1100229000-0bf2362bf9b4e4810ccc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-Glucopyranosyl-3-methyloleanolic acid 40V, Negative-QTOF	splash10-0gb9-2000900000-522d4b75f790b3ccdd4c	2021-09-25	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

FDB015937

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

131752118

PDB ID

Not Available

ChEBI ID

176262

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-Glucopyranosyl-3-methyloleanolic acid (HMDB0036966)

MOL for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

3D MOL for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

3D SDF for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

3D-SDF for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

PDB for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

3D PDB for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

SMILES for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

INCHI for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

Structure for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

3D Structure for HMDB0036966 (28-Glucopyranosyl-3-methyloleanolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra