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 No supplier information found for this compound.
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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
Last Modified
09 January 2014