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CHEBI:69523 - rubiarbonol A

ChEBI IDCHEBI:69523
ChEBI Namerubiarbonol A
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC30H50O4
Net Charge0
Average Mass474.726
Monoisotopic Mass474.37091
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@@H](O)CC[C@]21C
InChIInChI=1S/C30H50O4/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/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1
InChIKeyJTXWJQOIXGIONJ-MXBKMJCMSA-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)
rubiarbonol A (CHEBI:69523) has role plant metabolite (CHEBI:76924)
rubiarbonol A (CHEBI:69523) is a pentacyclic triterpenoid (CHEBI:25872)
rubiarbonol A (CHEBI:69523) is a tetrol (CHEBI:33573)
Incoming Relation(s)
rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) has functional parent rubiarbonol A (CHEBI:69523)
rubiarbonol A 7-acetate (CHEBI:69500) has functional parent rubiarbonol A (CHEBI:69523)
IUPAC Name 
(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9-triol
Registry NumbersSources
Reaxys:4210199Reaxys
Citations