CHEBI:69526 - rubiarbonone B

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ChEBI Name rubiarbonone B
ChEBI ID CHEBI:69526
Definition A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H48O4
Net Charge 0
Average Mass 472.69970
Monoisotopic Mass 472.35526
InChI InChI=1S/C30H48O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-22,24-25,31-33H,9-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1
InChIKey BNCWPGHWXAEYNK-MEKJSECDSA-N
SMILES CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C
Metabolite of Species Details
Rubia yunnanensis (IPNI:765385-1) Found in root (BTO:0001188). Methanolic extract of air dried powdered roots. See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing rubiarbonone B (CHEBI:69526) has role plant metabolite (CHEBI:76924)
rubiarbonone B (CHEBI:69526) is a cyclic terpene ketone (CHEBI:36130)
rubiarbonone B (CHEBI:69526) is a pentacyclic triterpenoid (CHEBI:25872)
rubiarbonone B (CHEBI:69526) is a triol (CHEBI:27136)
IUPAC Name
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one
Registry Number Type Source
9306367 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
21973054 PubMed citation Europe PMC
326333 Chinese Abstracts citation Europe PMC
Last Modified
09 January 2014