Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37669
Common Name:	Coumarin
Systematic Name:	2H-chromen-2-one
RefMet Name:	Coumarin
Synonyms:	[PubChem Synonyms]
Exact Mass:	146.0368 (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:	C9H6O2
InChIKey:	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarins and derivatives [C0000145]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)ccc(=O)o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	323
CHEBI ID:	28794
HMDB ID:	HMDB0001218
KEGG ID:	C05851
Chemspider ID:	13848793
METLIN ID:	3525
BMRB ID:	bmse000077
MetaCyc ID:	COUMARIN
NP-MRD ID(NMR):	NP0000005
EPA CompTox DB:	DTXCID50348
Plant Metabolite Hub(Pmhub):	MS000006895

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