Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50823
Common Name:	4-methylumbelliferone
Systematic Name:	7-hydroxy-4-methyl-2H-chromen-2-one
RefMet Name:	4-Methylumbelliferone
Synonyms:	4-Methyl-7-hydroxycoumarin; 4-methylumbelliferone; 7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran; 7-Hydroxy-4-methyl-2-oxo-3-chromene; 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one; 7-Hydroxy-4-methylcoumarin; Imecromone; beta-Methylumbelliferone [PubChem Synonyms]
Exact Mass:	176.0473 (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:	C10H8O3
InChIKey:	HSHNITRMYYLLCV-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Hydroxycoumarins [C0002908]
ClassyFire direct parent:	7-hydroxycoumarins [C0002909]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc(=O)oc2cc(ccc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280567
CHEBI ID:	17224
HMDB ID:	HMDB0059622
MetaCyc ID:	CPD-182
Plant Metabolite Hub(Pmhub):	MS000000215

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