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CHEBI:87738 - (S)-warfarin

ChEBI IDCHEBI:87738
ChEBI Name(S)-warfarin
Stars
ASCII Name(S)-warfarin
DefinitionA 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide).
Secondary ChEBI IDCHEBI:45816
Last Modified7 November 2023
SubmitterSteve
DownloadsMolfile
FormulaC19H16O4
Net Charge0
Average Mass308.333
Monoisotopic Mass308.10486
SMILESCC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=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/t15-/m0/s1
InChIKeyPJVWKTKQMONHTI-HNNXBMFYSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-warfarin (CHEBI:87738) is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732)
(S)-warfarin (CHEBI:87738) is conjugate acid of (S)-warfarin(1−) (CHEBI:87744)
(S)-warfarin (CHEBI:87738) is enantiomer of (R)-warfarin (CHEBI:87737)
Incoming Relation(s)
warfarin (CHEBI:10033) has part (S)-warfarin (CHEBI:87738)
(S)-warfarin(1−) (CHEBI:87744) is conjugate base of (S)-warfarin (CHEBI:87738)
(R)-warfarin (CHEBI:87737) is enantiomer of (S)-warfarin (CHEBI:87738)
IUPAC Name 
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one
Synonyms  Source
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-onePDBeChem
S-warfarinChEBI
(−)-warfarinChemIDplus
(S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyroneChemIDplus
levrowarfarinChEBI
(S)-(−)-warfarinLINCS
Manual XrefsDatabases
SWFPDBeChem
LSM-5404LINCS
DB14055DrugBank
C20129KEGG COMPOUND
Registry NumbersSources
Reaxys:4298024Reaxys
CAS:5543-57-7ChemIDplus
Citations