CHEBI:69527 - rubiarbonone C

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ChEBI Name rubiarbonone C
ChEBI ID CHEBI:69527
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(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
InChIKey NKSVARYCVTXDAJ-DMDMSIRMSA-N
SMILES CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)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): 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 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
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Last Modified
09 January 2014