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CHEBI:69526 - rubiarbonone B

ChEBI IDCHEBI:69526
ChEBI Namerubiarbonone B
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC30H48O4
Net Charge0
Average Mass472.710
Monoisotopic Mass472.35526
SMILES[H][C@]12[C@H](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/C30H48O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-22,24-25,31-33H,9-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1
InChIKeyBNCWPGHWXAEYNK-MEKJSECDSA-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 B (CHEBI:69526) has role plant metabolite (CHEBI:76924)
rubiarbonone B (CHEBI:69526) is a cyclic terpene ketone (CHEBI:36130)
rubiarbonone B (CHEBI:69526) is a pentacyclic triterpenoid (CHEBI:25872)
rubiarbonone B (CHEBI:69526) is a triol (CHEBI:27136)
IUPAC Name 
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one
Registry NumbersSources
Reaxys:9306367Reaxys
Citations