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CHEBI:185755 - Withaperuvin B

Default Structure
ChEBI IDCHEBI:185755
ChEBI NameWithaperuvin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O9
Net Charge0
Average Mass520.619
Monoisotopic Mass520.26723
SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC(O)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1
InChIInChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3
InChIKeyXLUKITCTLVOOAW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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 B (CHEBI:185755) is a withanolide (CHEBI:74716)
IUPAC Name 
2-[1-hydroxy-1-(4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Manual XrefsDatabases
2965197ChemSpider
HMDB0034191HMDB
LMST01160021LIPID MAPS