Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206747
Common Name:	7-Hydroxywarfarin
Systematic Name:	4,7-dihydroxy-3-(3-oxo-1-phenyl-butyl)chromen-2-one
RefMet Name:	7-Hydroxywarfarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.0998 (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:	C19H16O5
InChIKey:	SKFYEJMLNMTTJA-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Coumarins and derivatives
ClassyFire subclass:	Hydroxycoumarins
ClassyFire direct parent:	7-hydroxycoumarins
SMILES:	CC(=O)CC(c1ccccc1)c1c(c2ccc(cc2oc1=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	54682507
CHEBI ID:	180534
HMDB ID:	HMDB0243667
Chemspider ID:	20129467

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