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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:25:28 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034551

Secondary Accession Numbers

HMDB34551

Metabolite Identification

Common Name

Medicagenic acid

Description

Medicagenic acid, also known as medicagenate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Medicagenic acid.

Structure

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


  Mrv0541 05061307542D          

 36 40  0  0  0  0            999 V2000
    1.8730    6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    4.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    5.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    5.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    4.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    3.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    4.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  7  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28  5  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0034551
     RDKit          3D
Medicagenic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -6.1744    0.2810    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -0.1360    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.5863    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    0.6725   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.3872   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.8782   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    2.3139   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    2.7333   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    3.1820   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.2200   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.1930   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.2932    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -2.5077    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.1174    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.3220    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -0.3163    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.6817    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.4058    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    1.5298   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.9934    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    1.7950    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    1.9713    2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    1.1456    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132    2.1165   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5327   -0.4741   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.4563   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    2.6779   -1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3382   -0.3424   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.2885   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6297   -1.4771    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -2.9565    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.6328    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.1218    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -0.5310    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1066    0.3638    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4975   -1.6920   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -2.4973    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.5043    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -3.4676    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    1.1940    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.2306    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -1.2852    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.3525    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    2.4783   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    1.4636   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8337    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.2223    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.7517    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    2.8132    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.7262    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    0.3679    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0029   -1.3466   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.8449   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.0083   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.7323   -3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -0.9897    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.9833   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -2.3152   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.4035   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3568   -0.8113    1.8295 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
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  6 10  1  0
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 14 35  1  0
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 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END


  Mrv0541 05061307542D          

 36 40  0  0  0  0            999 V2000
    1.8730    6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6586    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0572    2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    4.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  7  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 19  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28  5  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034551

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)

> <INCHI_KEY>
IDGXIXSKISLYAC-UHFFFAOYSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.6826

> <EXACT_MASS>
502.329439204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78011375702927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-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>
4.15

> <JCHEM_LOGP>
4.711622425333335

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.928323848435747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.282658569011439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.16940084496013

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
136.70319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-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

$$$$

HMDB0034551
     RDKit          3D
Medicagenic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -6.1744    0.2810    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -0.1360    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.5863    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    0.6725   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.3872   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.8782   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    2.3139   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    2.7333   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    3.1820   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.2200   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.1930   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.2932    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -2.5077    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.1174    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.3220    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -0.3163    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.6817    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.4058    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    1.5298   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.9934    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    1.7950    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    1.9713    2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    1.1456    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132    2.1165   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    0.5007   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -0.4741   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.4563   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    2.6779   -1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    1.1344   -3.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.3424   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.2885   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -1.4153   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.4771    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -2.9565    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.6328    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.1218    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -0.5310    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    1.2543    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    0.3638    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -2.0170   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476   -1.7017    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471   -2.1630    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    1.7484   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    0.2953   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6510   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.9673   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    4.0140   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.3200   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.8941   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -1.7054   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.6920   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -2.4973    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.5043    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -3.4676    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    1.1940    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.2306    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -1.2852    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.3525    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    2.4783   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    1.4636   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8337    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.2223    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.7517    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    2.8132    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.7262    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    0.3679    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    1.9466    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -1.3466   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.8449   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.0083   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.7323   -3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -0.9897    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.9833   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -2.3152   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.4035   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.6843   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -3.2073    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -3.6305   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -2.9709    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.6943    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.7659    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.8113    1.8295 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 30 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  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       3.496  12.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.516  12.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.162   6.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.161   4.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.473   6.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.506   1.941   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.495   8.511   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.828   7.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.828   3.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.495   3.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.840  10.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.173   5.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.840   8.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.506   6.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.173  10.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.496   6.201   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.161   7.741   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.173   8.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.829   5.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.828   6.201   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.162   3.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.829   3.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.486   1.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.840   6.971   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.506  10.821   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.162   5.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.161   6.201   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.495   5.431   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.496   3.121   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.506   7.741   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.163   6.201   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.163   3.121   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002   2.208   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.959   0.494   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.840   5.431   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.174   7.741   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8   17                                                       
CONECT    8    7   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   28                                                       
CONECT   11   13   25                                                       
CONECT   12   14   27                                                       
CONECT   13   11   30                                                       
CONECT   14   12   30                                                       
CONECT   15   18   25                                                       
CONECT   16   19   26                                                       
CONECT   17    7   18   27                                                  
CONECT   18   15   17   30                                                  
CONECT   19   16   22   31                                                  
CONECT   20    8   26   28                                                  
CONECT   21    9   26   29                                                  
CONECT   22   19   29   32                                                  
CONECT   23   29   33   34                                                  
CONECT   24   30   35   36                                                  
CONECT   25    1    2   11   15                                             
CONECT   26    3   16   20   21                                             
CONECT   27    4   12   17   28                                             
CONECT   28    5   10   20   27                                             
CONECT   29    6   21   22   23                                             
CONECT   30   13   14   18   24                                             
CONECT   31   19                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034551
HETATM    1  C1  UNL     1      -6.174   0.281   1.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.042  -0.136   0.681  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.346  -1.586   0.390  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.294   0.672  -0.547  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.155   0.387  -1.487  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.844   0.878  -0.966  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.761   2.314  -1.349  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.856   2.733  -2.087  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.719   3.182  -0.863  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.708   0.220  -1.739  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.481  -1.193  -1.355  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.845  -1.293   0.010  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.537  -2.508   0.665  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.328  -0.117   0.783  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.620   0.322   1.820  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.610  -0.316   2.219  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.399  -0.682   1.013  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.285   0.406   0.452  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.654   1.530  -0.240  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.985   0.993   1.700  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.203   1.795   1.338  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.909   1.971   2.553  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.139   1.146   0.390  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.013   2.117  -0.102  1.00  0.00           O  
HETATM   25  C21 UNL     1       4.477   0.501  -0.809  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.533  -0.474  -1.362  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.201   1.456  -1.874  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.490   2.678  -1.694  1.00  0.00           O  
HETATM   29  O6  UNL     1       3.636   1.134  -3.094  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.338  -0.342  -0.343  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.762  -1.289  -1.306  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.271  -1.415  -1.368  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.630  -1.477   0.007  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.893  -2.957   0.399  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.605   0.633   0.486  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.737   0.122   1.299  1.00  0.00           C  
HETATM   37  H1  UNL     1      -6.245  -0.531   2.410  1.00  0.00           H  
HETATM   38  H2  UNL     1      -5.964   1.254   2.101  1.00  0.00           H  
HETATM   39  H3  UNL     1      -7.107   0.364   1.055  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.801  -2.017  -0.449  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.448  -1.702   0.313  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.047  -2.163   1.300  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.456   1.748  -0.344  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.218   0.295  -1.087  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.198  -0.651  -1.788  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.410   0.967  -2.427  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.033   4.014  -1.337  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.931   0.320  -2.832  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.834   0.894  -1.551  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.918  -1.705  -2.151  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.498  -1.692  -1.384  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.602  -2.497   0.330  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.446  -2.504   1.749  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.173  -3.468   0.189  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.960   1.194   2.405  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.218   0.231   2.955  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.353  -1.285   2.749  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.202  -1.353   1.497  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.265   2.478  -0.101  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.562   1.464  -1.345  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.660   1.834   0.117  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.189   0.222   2.445  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.242   1.752   2.091  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.951   2.813   0.982  1.00  0.00           H  
HETATM   65  H29 UNL     1       5.542   2.726   2.458  1.00  0.00           H  
HETATM   66  H30 UNL     1       5.770   0.368   0.895  1.00  0.00           H  
HETATM   67  H31 UNL     1       6.950   1.947   0.137  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.003  -1.347  -1.780  1.00  0.00           H  
HETATM   69  H33 UNL     1       6.176  -0.845  -0.516  1.00  0.00           H  
HETATM   70  H34 UNL     1       6.122  -0.008  -2.165  1.00  0.00           H  
HETATM   71  H35 UNL     1       4.170   0.732  -3.860  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.816  -0.990   0.473  1.00  0.00           H  
HETATM   73  H37 UNL     1       3.080  -0.983  -2.348  1.00  0.00           H  
HETATM   74  H38 UNL     1       3.236  -2.315  -1.219  1.00  0.00           H  
HETATM   75  H39 UNL     1       1.112  -2.403  -1.908  1.00  0.00           H  
HETATM   76  H40 UNL     1       0.830  -0.684  -2.048  1.00  0.00           H  
HETATM   77  H41 UNL     1       0.459  -3.207   1.360  1.00  0.00           H  
HETATM   78  H42 UNL     1       0.742  -3.630  -0.437  1.00  0.00           H  
HETATM   79  H43 UNL     1       2.014  -2.971   0.572  1.00  0.00           H  
HETATM   80  H44 UNL     1      -2.452   1.694   0.889  1.00  0.00           H  
HETATM   81  H45 UNL     1      -3.941   0.766   2.217  1.00  0.00           H  
HETATM   82  H46 UNL     1      -3.357  -0.811   1.829  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   36
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   10   35
CONECT    7    8    8    9
CONECT    9   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   33
CONECT   13   52   53   54
CONECT   14   15   15   35
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   33   58
CONECT   18   19   20   30
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   30
CONECT   26   68   69   70
CONECT   27   28   28   29
CONECT   29   71
CONECT   30   31   72
CONECT   31   32   73   74
CONECT   32   33   75   76
CONECT   33   34
CONECT   34   77   78   79
CONECT   35   36   80
CONECT   36   81   82
END

HMDB0034551
     RDKit          3D
Medicagenic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
   -6.1744    0.2810    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -0.1360    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.5863    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    0.6725   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.3872   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.8782   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    2.3139   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    2.7333   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    3.1820   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.2200   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.1930   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.2932    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -2.5077    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.1174    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.3220    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -0.3163    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.6817    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.4058    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    1.5298   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.9934    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    1.7950    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    1.9713    2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    1.1456    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132    2.1165   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    0.5007   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -0.4741   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.4563   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    2.6779   -1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    1.1344   -3.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.3424   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.2885   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -1.4153   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.4771    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -2.9565    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.6328    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    0.1218    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -0.5310    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    1.2543    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    0.3638    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -2.0170   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476   -1.7017    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471   -2.1630    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    1.7484   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    0.2953   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.6510   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.9673   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    4.0140   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    0.3200   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.8941   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -1.7054   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.6920   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -2.4973    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -2.5043    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -3.4676    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    1.1940    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.2306    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -1.2852    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.3525    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    2.4783   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    1.4636   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8337    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.2223    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.7517    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    2.8132    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.7262    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    0.3679    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    1.9466    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -1.3466   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.8449   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.0083   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.7323   -3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -0.9897    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.9833   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -2.3152   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.4035   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.6843   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -3.2073    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -3.6305   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -2.9709    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.6943    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.7659    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.8113    1.8295 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 36  2  1  0
 35  6  1  0
 33 12  1  0
 33 17  1  0
 30 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Medicagenate	Generator
2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid	HMDB
Catsanogenin	HMDB
Medicogenic acid	HMDB
2,3-Dihydroxy-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

C₃₀H₄₆O₆

Average Molecular Weight

502.6826

Monoisotopic Molecular Weight

502.329439204

IUPAC Name

2,3-dihydroxy-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

2,3-dihydroxy-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

599-07-5

SMILES

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

InChI Identifier

InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)

InChI Key

IDGXIXSKISLYAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	352 - 353 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.092 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0061 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.7 m³·mol⁻¹	ChemAxon
Polarizability	56.78 Å³	ChemAxon
Number of Rings	5	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]+	212.683	31661259
DarkChem	[M-H]-	207.705	31661259
DeepCCS	[M-2H]-	252.682	30932474
DeepCCS	[M+Na]+	228.106	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	220.9	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	218.8	32859911
AllCCS	[M+HCOO]-	221.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medicagenic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	3528.1	Standard polar	33892256
Medicagenic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	3676.1	Standard non polar	33892256
Medicagenic acid	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	4157.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Medicagenic acid,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1	4186.3	Semi standard non polar	33892256
Medicagenic acid,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	4143.8	Semi standard non polar	33892256
Medicagenic acid,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	4113.7	Semi standard non polar	33892256
Medicagenic acid,1TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1	4104.6	Semi standard non polar	33892256
Medicagenic acid,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1	3998.1	Semi standard non polar	33892256
Medicagenic acid,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	4116.0	Semi standard non polar	33892256
Medicagenic acid,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	4045.7	Semi standard non polar	33892256
Medicagenic acid,2TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	3957.6	Semi standard non polar	33892256
Medicagenic acid,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	4005.7	Semi standard non polar	33892256
Medicagenic acid,2TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	3971.0	Semi standard non polar	33892256
Medicagenic acid,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	3926.1	Semi standard non polar	33892256
Medicagenic acid,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	3886.2	Semi standard non polar	33892256
Medicagenic acid,3TMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	3985.3	Semi standard non polar	33892256
Medicagenic acid,3TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	3859.2	Semi standard non polar	33892256
Medicagenic acid,4TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C(=O)O[Si](C)(C)C)C5CCC43C)C2C1	3806.8	Semi standard non polar	33892256
Medicagenic acid,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1	4392.6	Semi standard non polar	33892256
Medicagenic acid,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	4346.8	Semi standard non polar	33892256
Medicagenic acid,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4341.6	Semi standard non polar	33892256
Medicagenic acid,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1	4335.5	Semi standard non polar	33892256
Medicagenic acid,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O)C5CCC43C)C2C1	4442.9	Semi standard non polar	33892256
Medicagenic acid,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	4537.6	Semi standard non polar	33892256
Medicagenic acid,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4469.0	Semi standard non polar	33892256
Medicagenic acid,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	4406.3	Semi standard non polar	33892256
Medicagenic acid,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4446.8	Semi standard non polar	33892256
Medicagenic acid,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4430.0	Semi standard non polar	33892256
Medicagenic acid,3TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O)C5CCC43C)C2C1	4566.1	Semi standard non polar	33892256
Medicagenic acid,3TBDMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4516.7	Semi standard non polar	33892256
Medicagenic acid,3TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4621.8	Semi standard non polar	33892256
Medicagenic acid,3TBDMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4507.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052k-0005900000-a33a4002b4c1302b4659	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid GC-MS (2 TMS) - 70eV, Positive	splash10-001l-2101389000-80d5ef655500a2fa81b4	2017-10-06	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 - Medicagenic acid 10V, Positive-QTOF	splash10-000i-0000920000-30633985c2f723b61355	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 20V, Positive-QTOF	splash10-00kr-0000900000-f1a091624fb93c8c2bf3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 40V, Positive-QTOF	splash10-002r-2102900000-3ba43c8639c393ea5a8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 10V, Positive-QTOF	splash10-000i-0000920000-30633985c2f723b61355	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 20V, Positive-QTOF	splash10-00kr-0000900000-f1a091624fb93c8c2bf3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 40V, Positive-QTOF	splash10-002r-2102900000-3ba43c8639c393ea5a8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 10V, Negative-QTOF	splash10-0zfr-0000950000-2d372344b7ee50149bd8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 20V, Negative-QTOF	splash10-0bti-0000910000-822a4dadf0d1c6d0888a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 40V, Negative-QTOF	splash10-03du-1000900000-d35362f51385858e0829	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 10V, Negative-QTOF	splash10-0zfr-0000950000-2d372344b7ee50149bd8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 20V, Negative-QTOF	splash10-0bti-0000910000-822a4dadf0d1c6d0888a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 40V, Negative-QTOF	splash10-03du-1000900000-d35362f51385858e0829	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 10V, Positive-QTOF	splash10-0udr-0000970000-da2e1350b2e61bed8252	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 20V, Positive-QTOF	splash10-0k9i-7179820000-e7d2649b952f39e765de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 40V, Positive-QTOF	splash10-015i-2904300000-03b1e4013a12d03a5d97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 10V, Negative-QTOF	splash10-0udi-0000090000-f78590c58887ccbd2f8b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 20V, Negative-QTOF	splash10-0zfr-0000980000-9e6f6272b2f6f1bbd2ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 40V, Negative-QTOF	splash10-0kmi-9000630000-5bf2173b3a4bc34a1e6b	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

FDB013057

KNApSAcK ID

C00053464

Chemspider ID

385658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

436072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843981

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 (HMDB0034551)

MOL for HMDB0034551 (Medicagenic acid)

3D MOL for HMDB0034551 (Medicagenic acid)

3D SDF for HMDB0034551 (Medicagenic acid)

3D-SDF for HMDB0034551 (Medicagenic acid)

PDB for HMDB0034551 (Medicagenic acid)

3D PDB for HMDB0034551 (Medicagenic acid)

SMILES for HMDB0034551 (Medicagenic acid)

INCHI for HMDB0034551 (Medicagenic acid)

Structure for HMDB0034551 (Medicagenic acid)

3D Structure for HMDB0034551 (Medicagenic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra