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CHEBI:69528 - 4-epihederagenin

ChEBI IDCHEBI:69528
ChEBI Name4-epihederagenin
Stars
DefinitionA pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC30H48O4
Net Charge0
Average Mass472.710
Monoisotopic Mass472.35526
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@]1(C)CO
InChIInChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27+,28+,29+,30-/m0/s1
InChIKeyPGOYMURMZNDHNS-YGUUOLNVSA-N
Species of MetaboliteComponentSourceComments
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
4-epihederagenin (CHEBI:69528) has functional parent oleanolic acid (CHEBI:37659)
4-epihederagenin (CHEBI:69528) has parent hydride oleanane (CHEBI:36481)
4-epihederagenin (CHEBI:69528) has role plant metabolite (CHEBI:76924)
4-epihederagenin (CHEBI:69528) is a dihydroxy monocarboxylic acid (CHEBI:35972)
4-epihederagenin (CHEBI:69528) is a pentacyclic triterpenoid (CHEBI:25872)
4-epihederagenin (CHEBI:69528) is a sapogenin (CHEBI:26606)
IUPAC Name 
3β,24-dihydroxyolean-12-en-28-oic acid
Registry NumbersSources
Reaxys:2711856Reaxys
Citations