CHEBI:69525 - rubiarbonone A

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ChEBI Name rubiarbonone A
ChEBI ID CHEBI:69525
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 C32H50O5
Net Charge 0
Average Mass 514.73640
Monoisotopic Mass 514.36582
InChI InChI=1S/C32H50O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,33,35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
InChIKey JWTMREQPCQEZLA-DMDMSIRMSA-N
SMILES CC(C)[C@@H]1C[C@@H](OC(C)=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): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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 A (CHEBI:69525) has role metabolite (CHEBI:25212)
rubiarbonone A (CHEBI:69525) has role plant metabolite (CHEBI:76924)
rubiarbonone A (CHEBI:69525) is a acetate ester (CHEBI:47622)
rubiarbonone A (CHEBI:69525) is a cyclic terpene ketone (CHEBI:36130)
rubiarbonone A (CHEBI:69525) is a diol (CHEBI:23824)
rubiarbonone A (CHEBI:69525) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate
Registry Number Type Source
9307998 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12350148 PubMed citation Europe PMC
21973054 PubMed citation Europe PMC
535599 Chinese Abstracts citation Europe PMC
Last Modified
09 January 2014