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CHEBI:175792 - Withaphysacarpin

Default Structure
ChEBI IDCHEBI:175792
ChEBI NameWithaphysacarpin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O7
Net Charge0
Average Mass488.621
Monoisotopic Mass488.27740
SMILES[H][C@@]12C[C@@]3([H])O[C@]34[C@@H](O)C=CC(=O)[C@]4(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@@](C)(O)[C@@]1([H])C[C@H](C)[C@@H](C)C(=O)O1
InChIInChI=1S/C28H40O7/c1-13-10-21(34-24(32)14(13)2)27(5,33)23-18(29)12-17-15-11-22-28(35-22)20(31)7-6-19(30)26(28,4)16(15)8-9-25(17,23)3/h6-7,13-18,20-23,29,31,33H,8-12H2,1-5H3/t13-,14+,15+,16-,17-,18-,20-,21+,22+,23-,25-,26-,27-,28+/m0/s1
InChIKeyCZKZWDJWVZTWCF-KUQCCCELSA-N
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)
Withaphysacarpin (CHEBI:175792) is a withanolide (CHEBI:74716)
IUPAC Name 
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Manual XrefsDatabases
23339843ChemSpider