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CHEBI:186293 - Withaperuvin D

Default Structure
ChEBI IDCHEBI:186293
ChEBI NameWithaperuvin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O9
Net Charge0
Average Mass520.619
Monoisotopic Mass520.26723
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@]1([H])O[C@]3([H])CC(=O)[C@@]2(C)[C@@]1(O)[C@H]3O
InChIInChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,23-,24-,25-,26+,27-,28-/m0/s1
InChIKeyDMAZCUJZFYKTRY-AURYBRBTSA-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 D (CHEBI:186293) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,3R,4R,7S,8S,11S,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one
Manual XrefsDatabases
103883756ChemSpider