Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42996
Common Name:	Warfarin
Systematic Name:	4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
RefMet Name:	Warfarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.1049 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H16O4
InChIKey:	PJVWKTKQMONHTI-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Coumarins
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)CC(c1ccccc1)c1c(c2ccccc2oc1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54678486
CHEBI ID:	87732
HMDB ID:	HMDB0001935
KEGG ID:	C01541
Chemspider ID:	10442445
EPA CompTox DB:	DTXCID20196838
Plant Metabolite Hub(Pmhub):	MS000000696

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	278.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.51 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	4.51
Molar Refractivity:	87.84
Fraction sp3 Carbons:	0.16
sp3 Carbons:	3

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y