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CHEBI:168054 - 3-Isovalidene-3alpha,4-dihydrophthalide

ChEBI IDCHEBI:168054
ChEBI Name3-Isovalidene-3alpha,4-dihydrophthalide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H16O2
Net Charge0
Average Mass204.269
Monoisotopic Mass204.11503
SMILESCC(C)C/C=C1\OC(=O)C2=CC=CCC21
InChIInChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3/b12-8-
InChIKeyXUAVGKDSFAWBLN-WQLSENKSSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
3-Isovalidene-3alpha,4-dihydrophthalide (CHEBI:168054) is a 2-benzofurans (CHEBI:38831)
IUPAC Name 
(3Z)-3-(3-methylbutylidene)-3a,4-dihydro-2-benzouran-1-one
Manual XrefsDatabases
HMDB0031661HMDB
35013375ChemSpider