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CHEBI:198612 - 3,4-dihydro-3-heptantrienyl-8-hydroxyl-6-hydroxymethyl-5-methylisocoumarin

ChEBI IDCHEBI:198612
ChEBI Name3,4-dihydro-3-heptantrienyl-8-hydroxyl-6-hydroxymethyl-5-methylisocoumarin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H20O4
Net Charge0
Average Mass300.354
Monoisotopic Mass300.13616
SMILESC/C=C/C=C/C=C/[C@@H]1Cc2c(C)c(CO)cc(O)c2C(=O)O1
InChIInChI=1S/C18H20O4/c1-3-4-5-6-7-8-14-10-15-12(2)13(11-19)9-16(20)17(15)18(21)22-14/h3-9,14,19-20H,10-11H2,1-2H3/b4-3+,6-5+,8-7+/t14-/m1/s1
InChIKeySONKWOUSGMELKH-IYNZQSKLSA-N
Species of MetaboliteComponentSourceComments
Cephalosporiumspecies (ncbitaxon:1981612) - PubMed (15938151)
ChEBI Ontology
Outgoing Relation(s)
3,4-dihydro-3-heptantrienyl-8-hydroxyl-6-hydroxymethyl-5-methylisocoumarin (CHEBI:198612) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(3S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-8-hydroxy-6-(hydroxymethyl)-5-methyl-3,4-dihydroisochromen-1-one
Manual XrefsDatabases
78440739ChemSpider