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CHEBI:69504 - rubiyunnanol C

ChEBI IDCHEBI:69504
ChEBI Namerubiyunnanol C
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified8 January 2014
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]12[C@H](O)C[C@@H](C(C)C)[C@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O
InChIInChI=1S/C30H48O5/c1-16(2)17-12-19(33)25-29(7)14-20(34)23-24(28(29,6)10-11-30(17,25)15-31)18(32)13-21-26(3,4)22(35)8-9-27(21,23)5/h16-17,19-22,25,31,33-35H,8-15H2,1-7H3/t17-,19+,20+,21-,22-,25+,27-,28-,29+,30+/m0/s1
InChIKeyHJCQEFXCUBGQOE-RWPYJWJNSA-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)
rubiyunnanol C (CHEBI:69504) has role metabolite (CHEBI:25212)
rubiyunnanol C (CHEBI:69504) has role plant metabolite (CHEBI:76924)
rubiyunnanol C (CHEBI:69504) is a cyclic terpene ketone (CHEBI:36130)
rubiyunnanol C (CHEBI:69504) is a pentacyclic triterpenoid (CHEBI:25872)
rubiyunnanol C (CHEBI:69504) is a tetrol (CHEBI:33573)
IUPAC Name 
(1R,3S,3aR,5aR,7aR,9S,11aS,12R,13aR,13bR)-1,9,12-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,12,13,13a,13b-octadecahydro-6H-cyclopenta[a]chrysen-6-one
Synonym  Source
3β,11α,19α,28-tetrahydroxyarbor-8-en-7-oneChEBI
Registry NumbersSources
Reaxys:22020820Reaxys
Citations