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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:36 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034693

Secondary Accession Numbers

HMDB34693

Metabolite Identification

Common Name

Medicagenic acid 3-O-b-D-glucuronide

Description

Medicagenic acid 3-O-b-D-glucuronide 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 Medicagenic acid 3-O-b-D-glucuronide.

Structure

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


  Mrv0541 02241211312D          

 48 53  0  0  0  0            999 V2000
    4.3012    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1485   -0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4337   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2806    1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0034693
     RDKit          3D
Medicagenic acid 3-O-b-D-glucuronide
102107  0  0  0  0  0  0  0  0999 V2000
   -7.4961   -1.7632   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.4820    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2900   -0.4495    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    0.6780   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    0.6753   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    1.0838   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    2.5972   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    3.1953   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    3.3822   -0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    0.5919   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.5115   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.3553   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6975    0.4513    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.0672    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    1.3665   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    1.4794   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.8405   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5286   -0.0395   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.1202   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654   -1.0468   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8088   -1.8665   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.6343   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0657   -1.8419    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6370    0.4735    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  0
 48101  1  0
 48102  1  0
M  END


  Mrv0541 02241211312D          

 48 53  0  0  0  0            999 V2000
    4.3012    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9856   -3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4240   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4447   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8633    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0049    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2806    1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2806   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034693

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)

> <INCHI_KEY>
QOOMNXCRAXXTJZ-UHFFFAOYSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.8068

> <EXACT_MASS>
678.361527192

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
72.98123733630987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.261061317666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.123506489298017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.240176200201546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1762531765152096

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
168.98390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034693
     RDKit          3D
Medicagenic acid 3-O-b-D-glucuronide
102107  0  0  0  0  0  0  0  0999 V2000
   -7.4961   -1.7632   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.4820    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2900   -0.4495    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    0.6780   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    0.6753   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    1.0838   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    2.5972   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    3.1953   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    3.3822   -0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    0.5919   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.5115   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.3553   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -1.6554   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.4629    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.0063    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    0.9114    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    0.4762    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.4513    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.0672    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    1.3665   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    1.4794   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.8405   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.3153    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -0.0395   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.1202   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654   -1.0468   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.9185    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -1.8665   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.6343   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0657   -1.8419    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    0.5049    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370    0.4735    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    1.1413   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486    2.4051   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.1935   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.4614   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.9122    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.3007    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.0664   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.1607    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -2.0063   -1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.8881    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.4412   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.4837   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.7230    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.6814    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.7185    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.3860    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394   -2.4285    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -2.3496   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268   -1.5869   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2606   -0.7515    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275    0.5803    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0484   -1.1781    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056    1.5894    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6179    0.5248   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.4258   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -0.3101   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304    3.6799    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.3808   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.2925   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.1823   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    1.5893   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -2.4323    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.6196   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -2.0685   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.5971    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    0.3341    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.9784    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    1.3024   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.0966    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    0.5224    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    2.1532    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.3647   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    1.0710   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.4166    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    1.0483   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.6534    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    0.5180    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -1.1931    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001   -2.3848    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.0394    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175    1.3728    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    0.4951   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342    2.4100   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    1.1581   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    3.0536   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -2.2574    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5191    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -1.2587    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -2.3161   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.6285    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -2.4932   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -0.9228   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -2.5655   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -1.2115   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -1.5270    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.5507    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -2.7481    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.6342    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.1890    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201   -1.3964    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 23 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
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 37 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 48  2  1  0
 47  6  1  0
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 45 17  1  0
 42 18  1  0
 35 25  1  0
  1 49  1  0
  1 50  1  0
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  3 52  1  0
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 48101  1  0
 48102  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       8.029   3.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.029   2.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.689   1.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.689  -0.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.342  -0.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.990  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.990  -1.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.676  -2.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.324  -3.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.028  -2.361   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.028  -0.801   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.028   0.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.377  -4.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.342  -3.120   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.356  -4.270   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.840  -5.719   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.342  -0.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.658  -0.801   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.011  -0.018   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.697  -2.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.011  -3.097   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.363  -2.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.677  -3.077   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.677  -4.593   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.869  -3.990   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.345   3.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.345   2.217   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.990   1.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.676   2.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.362   1.475   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.324  -0.018   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.676  -0.844   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.011  -0.867   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.011   0.677   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.342   1.445   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.708   5.704   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.699   4.518   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.730   5.719   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.363  -0.755   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.677   0.002   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.677   1.565   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.990   2.325   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.342   0.026   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.990  -0.755   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.029  -2.294   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.342  -3.053   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.324   2.345   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.446  -2.179   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27   34                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28   32                                             
CONECT    7    6                                                            
CONECT    8    9   32                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   17   31                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13   15   20                                             
CONECT   15   14   16   25                                                  
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   14   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23                                                            
CONECT   25   15                                                            
CONECT   26   27   37                                                       
CONECT   27    3   26   28                                                  
CONECT   28    6   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   11   30   32                                                  
CONECT   32    6    8   31   48                                             
CONECT   33   34                                                            
CONECT   34    3   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    1   26   36   38                                             
CONECT   38   37                                                            
CONECT   39   22   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   40   43   45                                                  
CONECT   45   23   44   46                                                  
CONECT   46   45                                                            
CONECT   47   41                                                            
CONECT   48   32                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0034693
HETATM    1  C1  UNL     1      -7.496  -1.763  -0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.258  -0.482   0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.290  -0.450   1.567  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.599   0.678  -0.469  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.638   0.675  -1.606  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.267   1.084  -1.076  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.265   2.597  -1.179  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.409   3.195  -1.892  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.182   3.382  -0.513  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.274   0.592  -2.062  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.833   0.511  -1.601  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.819  -0.355  -0.379  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.464  -1.655  -0.762  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.579   0.463   0.611  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.989   1.006   1.622  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.522   0.911   1.942  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.763   0.476   0.699  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.697   0.451   0.819  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.102   1.067   2.153  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.328   1.367  -0.242  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.792   1.479  -0.175  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.211   1.841  -1.485  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.567   0.315   0.280  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.529  -0.040  -0.686  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.823   0.120  -0.299  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.565  -1.047  -0.259  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.765  -0.918   0.399  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.809  -1.867  -0.115  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.487  -2.634  -1.037  1.00  0.00           O  
HETATM   30  O7  UNL     1      10.066  -1.842   0.456  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.285   0.505   0.389  1.00  0.00           C  
HETATM   32  O8  UNL     1       9.637   0.474   0.679  1.00  0.00           O  
HETATM   33  C25 UNL     1       8.008   1.141  -0.958  1.00  0.00           C  
HETATM   34  O9  UNL     1       8.549   2.405  -1.047  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.492   1.194  -1.132  1.00  0.00           C  
HETATM   36  O10 UNL     1       6.117   2.461  -0.644  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.816  -0.912   0.650  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.244  -1.301   2.082  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.275  -2.066  -0.188  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.669  -3.161   0.294  1.00  0.00           O  
HETATM   41  O12 UNL     1       3.297  -2.006  -1.591  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.343  -0.888   0.597  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.795  -1.441  -0.689  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.675  -1.484  -0.808  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.480  -0.723   0.199  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.827  -1.681   1.361  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.056   0.719   0.365  1.00  0.00           C  
HETATM   48  C36 UNL     1      -5.846  -0.386   0.936  1.00  0.00           C  
HETATM   49  H1  UNL     1      -8.239  -2.428   0.181  1.00  0.00           H  
HETATM   50  H2  UNL     1      -6.556  -2.350  -0.354  1.00  0.00           H  
HETATM   51  H3  UNL     1      -7.927  -1.587  -1.339  1.00  0.00           H  
HETATM   52  H4  UNL     1      -9.261  -0.751   1.116  1.00  0.00           H  
HETATM   53  H5  UNL     1      -8.428   0.580   1.948  1.00  0.00           H  
HETATM   54  H6  UNL     1      -8.048  -1.178   2.347  1.00  0.00           H  
HETATM   55  H7  UNL     1      -7.506   1.589   0.132  1.00  0.00           H  
HETATM   56  H8  UNL     1      -8.618   0.525  -0.879  1.00  0.00           H  
HETATM   57  H9  UNL     1      -6.995   1.426  -2.352  1.00  0.00           H  
HETATM   58  H10 UNL     1      -6.540  -0.310  -2.104  1.00  0.00           H  
HETATM   59  H11 UNL     1      -6.130   3.680   0.432  1.00  0.00           H  
HETATM   60  H12 UNL     1      -4.220   1.381  -2.891  1.00  0.00           H  
HETATM   61  H13 UNL     1      -4.603  -0.292  -2.653  1.00  0.00           H  
HETATM   62  H14 UNL     1      -2.235   0.182  -2.444  1.00  0.00           H  
HETATM   63  H15 UNL     1      -2.586   1.589  -1.355  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.474  -2.432   0.009  1.00  0.00           H  
HETATM   65  H17 UNL     1      -4.443  -1.620  -1.210  1.00  0.00           H  
HETATM   66  H18 UNL     1      -2.791  -2.069  -1.576  1.00  0.00           H  
HETATM   67  H19 UNL     1      -3.592   1.597   2.330  1.00  0.00           H  
HETATM   68  H20 UNL     1      -1.365   0.334   2.829  1.00  0.00           H  
HETATM   69  H21 UNL     1      -1.229   1.978   2.177  1.00  0.00           H  
HETATM   70  H22 UNL     1      -1.020   1.302  -0.049  1.00  0.00           H  
HETATM   71  H23 UNL     1       2.183   1.097   2.314  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.645   0.522   2.990  1.00  0.00           H  
HETATM   73  H25 UNL     1       0.792   2.153   2.120  1.00  0.00           H  
HETATM   74  H26 UNL     1       0.828   2.365  -0.063  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.987   1.071  -1.259  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.027   2.417   0.419  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.457   1.048  -2.007  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.209   0.653   1.149  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.829   0.518   0.756  1.00  0.00           H  
HETATM   80  H32 UNL     1       7.606  -1.193   1.462  1.00  0.00           H  
HETATM   81  H33 UNL     1      10.800  -2.385   0.031  1.00  0.00           H  
HETATM   82  H34 UNL     1       7.781   1.039   1.221  1.00  0.00           H  
HETATM   83  H35 UNL     1      10.017   1.373   0.423  1.00  0.00           H  
HETATM   84  H36 UNL     1       8.419   0.495  -1.738  1.00  0.00           H  
HETATM   85  H37 UNL     1       9.334   2.410  -1.661  1.00  0.00           H  
HETATM   86  H38 UNL     1       6.211   1.158  -2.184  1.00  0.00           H  
HETATM   87  H39 UNL     1       5.830   3.054  -1.382  1.00  0.00           H  
HETATM   88  H40 UNL     1       3.762  -2.257   2.121  1.00  0.00           H  
HETATM   89  H41 UNL     1       3.948  -0.519   2.484  1.00  0.00           H  
HETATM   90  H42 UNL     1       2.354  -1.259   2.728  1.00  0.00           H  
HETATM   91  H43 UNL     1       4.145  -2.316  -2.045  1.00  0.00           H  
HETATM   92  H44 UNL     1       0.996  -1.628   1.381  1.00  0.00           H  
HETATM   93  H45 UNL     1       1.206  -2.493  -0.757  1.00  0.00           H  
HETATM   94  H46 UNL     1       1.252  -0.923  -1.583  1.00  0.00           H  
HETATM   95  H47 UNL     1      -1.015  -2.566  -0.726  1.00  0.00           H  
HETATM   96  H48 UNL     1      -0.962  -1.211  -1.844  1.00  0.00           H  
HETATM   97  H49 UNL     1      -1.187  -1.527   2.241  1.00  0.00           H  
HETATM   98  H50 UNL     1      -2.867  -1.551   1.718  1.00  0.00           H  
HETATM   99  H51 UNL     1      -1.775  -2.748   0.999  1.00  0.00           H  
HETATM  100  H52 UNL     1      -5.368   1.634   0.954  1.00  0.00           H  
HETATM  101  H53 UNL     1      -5.951  -0.189   2.054  1.00  0.00           H  
HETATM  102  H54 UNL     1      -5.420  -1.396   0.918  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4   48
CONECT    3   52   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   10   47
CONECT    7    8    8    9
CONECT    9   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   14   45
CONECT   13   64   65   66
CONECT   14   15   15   47
CONECT   15   16   67
CONECT   16   17   68   69
CONECT   17   18   45   70
CONECT   18   19   20   42
CONECT   19   71   72   73
CONECT   20   21   74   75
CONECT   21   22   23   76
CONECT   22   77
CONECT   23   24   37   78
CONECT   24   25
CONECT   25   26   35   79
CONECT   26   27
CONECT   27   28   31   80
CONECT   28   29   29   30
CONECT   30   81
CONECT   31   32   33   82
CONECT   32   83
CONECT   33   34   35   84
CONECT   34   85
CONECT   35   36   86
CONECT   36   87
CONECT   37   38   39   42
CONECT   38   88   89   90
CONECT   39   40   40   41
CONECT   41   91
CONECT   42   43   92
CONECT   43   44   93   94
CONECT   44   45   95   96
CONECT   45   46
CONECT   46   97   98   99
CONECT   47   48  100
CONECT   48  101  102
END

HMDB0034693
     RDKit          3D
Medicagenic acid 3-O-b-D-glucuronide
102107  0  0  0  0  0  0  0  0999 V2000
   -7.4961   -1.7632   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.4820    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2900   -0.4495    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    0.6780   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    0.6753   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    1.0838   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    2.5972   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    3.1953   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    3.3822   -0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744    0.5919   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    0.5115   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.3553   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -1.6554   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.4629    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.0063    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    0.9114    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    0.4762    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.4513    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.0672    2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    1.3665   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    1.4794   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.8405   -1.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.3153    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -0.0395   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.1202   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654   -1.0468   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.9185    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -1.8665   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.6343   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0657   -1.8419    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    0.5049    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370    0.4735    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    1.1413   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486    2.4051   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.1935   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.4614   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.9122    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.3007    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.0664   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.1607    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -2.0063   -1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.8881    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.4412   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.4837   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.7230    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.6814    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.7185    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.3860    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2394   -2.4285    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -2.3496   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9268   -1.5869   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2606   -0.7515    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275    0.5803    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0484   -1.1781    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056    1.5894    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6179    0.5248   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.4258   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -0.3101   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304    3.6799    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.3808   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.2925   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.1823   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    1.5893   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -2.4323    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.6196   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -2.0685   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.5971    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    0.3341    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.9784    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    1.3024   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.0966    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    0.5224    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    2.1532    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.3647   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    1.0710   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.4166    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    1.0483   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.6534    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    0.5180    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -1.1931    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001   -2.3848    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.0394    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175    1.3728    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190    0.4951   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342    2.4100   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    1.1581   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    3.0536   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -2.2574    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5191    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -1.2587    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -2.3161   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.6285    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -2.4932   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -0.9228   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -2.5655   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -1.2115   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -1.5270    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -1.5507    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -2.7481    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    1.6342    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.1890    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201   -1.3964    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
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 37 42  1  0
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 14 47  1  0
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 35 25  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
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 48102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Medicagenate 3-O-b-D-glucuronide	Generator
3-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator

Chemical Formula

C₃₆H₅₄O₁₂

Average Molecular Weight

678.8068

Monoisotopic Molecular Weight

678.361527192

IUPAC Name

3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

84161-90-0

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)

InChI Key

QOOMNXCRAXXTJZ-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
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0034693)

Cellular substructure

Organ

Liver (HMDB: HMDB0034693)
Kidney (HMDB: HMDB0034693)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034693)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034693)

Source

Endogenous

Endogenous (HMDB: HMDB0034693)

Plant

Poaceae (HMDB: HMDB0034693)

Animal

Animal (HMDB: HMDB0034693)

Exogenous

Food

Food (HMDB: HMDB0034693)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0034693)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034693)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034693)

Lipid metabolism pathway (HMDB: HMDB0034693)

Cellular process

Cell signaling (HMDB: HMDB0034693)

Biochemical process

Lipid transport (HMDB: HMDB0034693)

Role

Biological role

Energy source (HMDB: HMDB0034693)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034693)

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	0.04 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.98 m³·mol⁻¹	ChemAxon
Polarizability	72.98 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]+	252.666	31661259
DarkChem	[M-H]-	240.134	31661259
DeepCCS	[M-2H]-	279.114	30932474
DeepCCS	[M+Na]+	253.391	30932474
AllCCS	[M+H]+	249.9	32859911
AllCCS	[M+H-H2O]+	249.4	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.5	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	236.0	32859911
AllCCS	[M+HCOO]-	240.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medicagenic acid 3-O-b-D-glucuronide	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	3900.7	Standard polar	33892256
Medicagenic acid 3-O-b-D-glucuronide	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	4626.8	Standard non polar	33892256
Medicagenic acid 3-O-b-D-glucuronide	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	5364.0	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 - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 6V, Positive-QTOF	splash10-004i-0300009000-bfb317b6b8b39528b38a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 6V, Negative-QTOF	splash10-004i-0300009000-c543e05e6edfa6e4b83c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-0imr-0000529000-b4f10d344866a1ffb82a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-0k9i-0100922000-eabf87bc324824f98df9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-0a4r-0212900000-0a70e3bf0f5bc5b86509	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-0fai-1200139000-9636fe901cebde599aed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-0pbi-2300897000-ff6653457cf14d94ab80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0pb9-5200940000-534eb4f4027a0e336bce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 10V, Positive-QTOF	splash10-004i-0000219000-bbfc051b462545944dfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 20V, Positive-QTOF	splash10-05r0-0048509000-c3aa8c2f8ae48cf942db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 40V, Positive-QTOF	splash10-0035-1913632000-082fed6655a876f68060	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 10V, Negative-QTOF	splash10-004i-0000009000-3eedc1aed7a9e816dec5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 20V, Negative-QTOF	splash10-057j-3900233000-91ff7ad8483c646e5247	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 40V, Negative-QTOF	splash10-0a4u-8100920000-4a28e62962eb76fe2dc0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB013223

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

14779966

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Medicagenic acid 3-O-b-D-glucuronide (HMDB0034693)

MOL for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

3D MOL for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

3D SDF for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

3D-SDF for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

PDB for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

3D PDB for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

SMILES for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

INCHI for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

Structure for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

3D Structure for HMDB0034693 (Medicagenic acid 3-O-b-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra