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CHEBI:197060 - Withaperuvin C

Default Structure
ChEBI IDCHEBI:197060
ChEBI NameWithaperuvin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O7
Net Charge0
Average Mass486.605
Monoisotopic Mass486.26175
SMILES[H][C@]12CC[C@]3(C)[C@](O)([C@@](C)(O)[C@@]4([H])CC(C)=C(C)C(=O)O4)CC[C@@]3(O)[C@]1([H])C[C@@H](O)C1=CC=CC(=O)[C@@]12C
InChIInChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20+,22+,24-,25+,26-,27+,28-/m0/s1
InChIKeyIBJZGHYOMSKIJB-TWLFGGHSSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
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)
Withaperuvin C (CHEBI:197060) is a withanolide (CHEBI:74716)
IUPAC Name 
(2R)-2-[(1S)-1-hydroxy-1-[(6R,8R,9S,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Manual XrefsDatabases
9267270ChemSpider