Structure database (LMSD)

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LM IDLMPR0106150034
Common NameMedicagenic acid
Systematic Name(4S)-2β,3β-Dihydroxyolean-12-ene-23,28-dioic acid
Synonyms-
Exact Mass
502.3294 (neutral)    Calculate m/z:
FormulaC30H46O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID65048
HMDB IDHMDB34551
InChIKeyIDGXIXSKISLYAC-WNTKNEGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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,8-16H2,1-6H
3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES[C@]12([H])CC=C3[C@]4([H])CC(CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])[C@](C)(C(
=O)O)[C@H]([C@@H](O)C[C@]21C)O)C(=O)O)(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
510.58Topological Polar
Surface Area
115.06Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP5.84Molar
Refractivity
137.06