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CHEBI:69516 - rubiarbonol K

Default Structure
ChEBI IDCHEBI:69516
ChEBI Namerubiarbonol K
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified8 January 2014
DownloadsMolfile
FormulaC30H50O2
Net Charge0
Average Mass442.728
Monoisotopic Mass442.38108
SMILES[H][C@]12[C@H](O)C[C@@H](C(C)C)[C@]1(C)CC[C@]1(C)[C@]2(C)CC=C2[C@@]1([H])CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H50O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-25,31-32H,9-10,12-17H2,1-8H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
InChIKeySEUSNJUQUVUXAA-ZRBXTNFGSA-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)
rubiarbonol K (CHEBI:69516) has role metabolite (CHEBI:25212)
rubiarbonol K (CHEBI:69516) has role plant metabolite (CHEBI:76924)
rubiarbonol K (CHEBI:69516) is a diol (CHEBI:23824)
rubiarbonol K (CHEBI:69516) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(1R,3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-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-1,9-diol
Registry NumbersSources
Reaxys:22020813Reaxys
CAS:142778-12-9Reaxys
Citations