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CHEBI:168477 - Withangulatin A

Default Structure
ChEBI IDCHEBI:168477
ChEBI NameWithangulatin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H38O8
Net Charge0
Average Mass526.626
Monoisotopic Mass526.25667
SMILES[H][C@]12CC[C@]3(C)C([C@H](C)[C@@]4([H])CC(C)=C(C)C(=O)O4)=C[C@H](OC(C)=O)[C@@]3(O)[C@]1([H])C[C@@]1([H])O[C@]13[C@@H](O)C=CC(=O)[C@]23C
InChIInChI=1S/C30H38O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,23-25,33,35H,9-11,13H2,1-6H3/t16-,18-,20+,21+,23-,24-,25+,27+,28-,29-,30+/m0/s1
InChIKeyPLPXOWZTDPJPHC-ISIACCJKSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Withangulatin A (CHEBI:168477) is a withanolide (CHEBI:74716)
IUPAC Name 
[(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
Manual XrefsDatabases
130203ChemSpider
Registry NumbersSources
CAS:120824-03-5ChemIDplus