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madecassic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_73058

A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer).

Term info

Label

madecassic acid

Synonyms
  • (2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid [ IUPAC ]

charge

0

formula

C30H48O6

has obo namespace

chebi_ontology

has related synonym

brahmic acid, 6beta-hydroxyasiatic acid

id

CHEBI:73058

inchi

InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

inchikey

PRAUVHZJPXOEIF-AOLYGAPISA-N

mass

504.69850

monoisotopicmass

504.34509

smiles

[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O