Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45786
Common Name:	Kojic acid
Systematic Name:	5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
RefMet Name:	Kojic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	142.0266 (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:	C6H6O4
InChIKey:	BEJNERDRQOWKJM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrans [C0000086]
ClassyFire subclass:	Pyranones and derivatives [C0000481]
ClassyFire direct parent:	Pyranones and derivatives [C0000481]
MoNA MS spectra:	View MS spectra
SMILES:	c1c(CO)occ(c1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3840
CHEBI ID:	34805
HMDB ID:	HMDB0032923
KEGG ID:	C14516
Chemspider ID:	3708
EPA CompTox DB:	DTXCID40209611
Plant Metabolite Hub(Pmhub):	MS000000874

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