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CHEBI:69525 - rubiarbonone A

Default Structure
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:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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