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CHEBI:204017 - 6-acetoxymethylene-3,4-dihydro-3-heptantrienyl-8-hydroxyl-5-methylisocoumarin

ChEBI IDCHEBI:204017
ChEBI Name6-acetoxymethylene-3,4-dihydro-3-heptantrienyl-8-hydroxyl-5-methylisocoumarin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H22O5
Net Charge0
Average Mass342.391
Monoisotopic Mass342.14672
SMILESC/C=C/C=C/C=C/[C@@H]1Cc2c(C)c(COC(C)=O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H22O5/c1-4-5-6-7-8-9-16-11-17-13(2)15(12-24-14(3)21)10-18(22)19(17)20(23)25-16/h4-10,16,22H,11-12H2,1-3H3/b5-4+,7-6+,9-8+/t16-/m1/s1
InChIKeyFMZSLXMOPCTSME-PUASYINXSA-N
Species of MetaboliteComponentSourceComments
Cephalosporiumspecies (ncbitaxon:1981612) - PubMed (15938151)
ChEBI Ontology
Outgoing Relation(s)
6-acetoxymethylene-3,4-dihydro-3-heptantrienyl-8-hydroxyl-5-methylisocoumarin (CHEBI:204017) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
[(3S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-8-hydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-6-yl]methyl acetate
Manual XrefsDatabases
78440977ChemSpider