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Medicagenic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM732123

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

formula

C₃₀H₄₆O₆

charge

mass

502.32944

reference

chebi:167977

InChIKey

IDGXIXSKISLYAC-WNTKNEGGSA-N

InChI

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)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1

SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:167977 chebi:167977	Medicagenic acid (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-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
seed.compound:cpd25701 seedM:cpd25701	2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid medicagenate medicagenic acid
lipidmaps:LMPR0106150034 lipidmapsM:LMPR0106150034	Medicagenic acid (4S)-2beta,3beta-Dihydroxyolean-12-ene-23,28-dioic acid
metacyc.compound:CPD-9483 metacycM:CPD-9483	medicagenate 2-beta,3-beta-Dihydroxyolean-12-ene-23,28-dioic acid medicagenic acid
seedM:M_cpd25701	secondary/obsolete/fantasy identifier