CHEBI:87738 - (S)-warfarin

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ChEBI Name (S)-warfarin
ChEBI ID CHEBI:87738
ChEBI ASCII Name (S)-warfarin
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:45816
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Formula C19H16O4
Net Charge 0
Average Mass 308.329
Monoisotopic Mass 308.10486
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/t15-/m0/s1
InChIKey PJVWKTKQMONHTI-HNNXBMFYSA-N
SMILES C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O
ChEBI Ontology
Outgoing (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 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 Sources
(-)-Warfarin ChemIDplus
(S)-4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone ChemIDplus
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one PDBeChem
levrowarfarin ChEBI
Manual Xrefs Databases
LSM-5404 LINCS
SWF PDBeChem
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Registry Numbers Types Sources
4298024 Reaxys Registry Number Reaxys
5543-57-7 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
21949493 PubMed citation Europe PMC
22493814 PubMed citation Europe PMC
24962085 PubMed citation Europe PMC
26142522 PubMed citation Europe PMC
26161443 PubMed citation Europe PMC
7354137 PubMed citation Europe PMC
Last Modified
25 February 2016