Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56359
Common Name:	4-hydroxycoumarin
Systematic Name:	4-hydroxy-2H-chromen-2-one
RefMet Name:	4-Hydroxycoumarin
Synonyms:	4-HYDROXY-2H-CHROMEN-2-ONE; 4-coumarinol; 4-hydroxy-2-chromenone; 4-hydroxy-2H-1-benzopyran-2-one; 4-hydroxy-2H-benzo[b]pyran-2-one; 4-hydroxy-2H-chromen-2-one; 4-hydroxycoumarin; benzotetronic acid [PubChem Synonyms]
Exact Mass:	162.0317 (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:	C9H6O3
InChIKey:	VXIXUWQIVKSKSA-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	4-hydroxycoumarins [C0002907]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(cc(=O)o2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54682930
CHEBI ID:	40070
HMDB ID:	HMDB0137904
Plant Metabolite Hub(Pmhub):	MS000000210

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