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CHEBI:228902 - Praeruptorin A

ChEBI IDCHEBI:228902
ChEBI NamePraeruptorin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O7
Net Charge0
Average Mass386.400
Monoisotopic Mass386.13655
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1
InChIKeyXGPBRZDOJDLKOT-NXIDYTHLSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Praeruptorin A (CHEBI:228902) is a coumarins (CHEBI:23403)
IUPAC Name 
[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl] (Z)-2-methylbut-2-enoate
Manual XrefsDatabases
24534075ChemSpider