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CHEBI:69527 - rubiarbonone C

ChEBI IDCHEBI:69527
ChEBI Namerubiarbonone C
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](O)C[C@@H](C(C)C)[C@]1(COC(C)=O)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(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,34-35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
InChIKeyNKSVARYCVTXDAJ-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 Role:
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 C (CHEBI:69527) has role plant metabolite (CHEBI:76924)
rubiarbonone C (CHEBI:69527) is a acetate ester (CHEBI:47622)
rubiarbonone C (CHEBI:69527) is a cyclic terpene ketone (CHEBI:36130)
rubiarbonone C (CHEBI:69527) is a diol (CHEBI:23824)
rubiarbonone C (CHEBI:69527) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
[(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate
Citations