CHEBI:69523 - rubiarbonol A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name rubiarbonol A
ChEBI ID CHEBI:69523
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.
Download Molfile XML SDF
Formula C30H50O4
Net Charge 0
Average Mass 474.71560
Monoisotopic Mass 474.37091
InChI InChI=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
InChIKey JTXWJQOIXGIONJ-MXBKMJCMSA-N
SMILES CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](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 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 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 Number Type Source
4210199 Reaxys Registry Number Reaxys
Citations
Last Modified
09 January 2014