Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5435
Common Name:	4-Hydroxyhexan-3-one
Systematic Name:	4-Hydroxyhexan-3-one
RefMet Name:	4-Hydroxyhexan-3-one
Synonyms:	3-Hydroxyhexan-4-one [PubChem Synonyms]
Exact Mass:	116.0837 (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:	C6H12O2
InChIKey:	SKCYVGUCBRYGTE-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
Massbank MS spectra:	View MS spectra
SMILES:	CCC(C(=O)CC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	95609
LIPID MAPS ID:	LMFA12000029
CHEBI ID:	18351
KEGG ID:	C02948
MetaCyc ID:	CPD-1132
EPA CompTox DB:	DTXCID10812090
Plant Metabolite Hub(Pmhub):	MS000017732

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