EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:175629 - Casegravol isovalerate

ChEBI IDCHEBI:175629
ChEBI NameCasegravol isovalerate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H24O6
Net Charge0
Average Mass360.406
Monoisotopic Mass360.15729
SMILESCOc1ccc2ccc(=O)oc2c1/C=C/C(C)(O)COC(=O)CC(C)C
InChIInChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+
InChIKeyFPSUCNLAFSYJJZ-MDZDMXLPSA-N
ChEBI Ontology
Outgoing Relation(s)
Casegravol isovalerate (CHEBI:175629) is a coumarins (CHEBI:23403)
IUPAC Name 
[(E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-enyl] 3-methylbutanoate
Manual XrefsDatabases
10405903ChemSpider
HMDB0039034HMDB