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CHEBI:69525 - rubiarbonone A

ChEBI IDCHEBI:69525
ChEBI Namerubiarbonone A
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC32H50O5
Net Charge0
Average Mass514.747
Monoisotopic Mass514.36582
SMILES[H][C@]12[C@H](OC(C)=O)C[C@@H](C(C)C)[C@]1(CO)CC[C@]1(C)[C@]2(C)CC=C2[C@@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(=O)CC[C@]21C
InChIInChI=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
InChIKeyJWTMREQPCQEZLA-DMDMSIRMSA-N
Species of MetaboliteComponentSourceComments
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Roles Classification
Biological Roles:
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.
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Reaxys:9307998Reaxys
Citations