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

Calculated physicochemical properties:

No data available

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.