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CHEBI:69503 - 19,28-didehydroxyrubiarbonol A

ChEBI IDCHEBI:69503
ChEBI Name19,28-didehydroxyrubiarbonol A
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC30H50O2
Net Charge0
Average Mass442.728
Monoisotopic Mass442.38108
SMILES[H][C@]12CC[C@@H](C(C)C)[C@]1(C)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/C30H50O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h11,18-19,21-25,31-32H,9-10,12-17H2,1-8H3/t19-,21-,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1
InChIKeyFQHMGDGIXBLTOA-KELKJMMRSA-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)
19,28-didehydroxyrubiarbonol A (CHEBI:69503) has role plant metabolite (CHEBI:76924)
19,28-didehydroxyrubiarbonol A (CHEBI:69503) is a diol (CHEBI:23824)
19,28-didehydroxyrubiarbonol A (CHEBI:69503) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(3S,3aS,5aS,5bS,6S,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-6,9-diol
Synonym  Source
3β,7β-dihydroxyarbor-9(11)-eneChEBI
Registry NumbersSources
Reaxys:22020812Reaxys
Citations