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CHEBI:169456 - Physagulin A

Default Structure
ChEBI IDCHEBI:169456
ChEBI NamePhysagulin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H38O7
Net Charge0
Average Mass510.627
Monoisotopic Mass510.26175
SMILESCC(=O)OC1C=C(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC4OC45CC=CC(=O)C35C)C12O
InChIInChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3
InChIKeyGPTVOZHQPZXWDW-UHFFFAOYSA-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)
Physagulin A (CHEBI:169456) is a withanolide (CHEBI:74716)
IUPAC Name 
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-hydroxy-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
HMDB0041047HMDB