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CHEBI:69504 - rubiyunnanol C

Default Structure
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:
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)
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