CHEBI:87732 - 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one

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ChEBI Name 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one
ChEBI ID CHEBI:87732
Definition A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H16O4
Net Charge 0
Average Mass 308.329
Monoisotopic Mass 308.105
InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-N
SMILES C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O
ChEBI Ontology
Outgoing 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732) is a hydroxycoumarin (CHEBI:37912)
4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732) is a methyl ketone (CHEBI:51867)
Incoming (R)-warfarin (CHEBI:87737) is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732)
(S)-warfarin (CHEBI:87738) is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732)
IUPAC Name
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one
Manual Xrefs Databases
681 PPDB
LSM-1405 LINCS
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Last Modified
24 February 2016
General Comment
2015-09-03 .