Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24
Common Name:	Acetic acid
Systematic Name:	ethanoic acid
RefMet Name:	Acetic acid
Synonyms:	Vinegar acid; 10.Methanecarboxylic acid; acetate; C2:0 [PubChem Synonyms]
Exact Mass:	60.0211 (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:	C2H4O2
InChIKey:	QTBSBXVTEAMEQO-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Straight chain fatty acids [FA0101]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	176
LIPID MAPS ID:	LMFA01010002
CHEBI ID:	15366
HMDB ID:	HMDB0000042
KEGG ID:	C00033
Chemspider ID:	171
METLIN ID:	3206
BMRB ID:	bmse000857
MetaCyc ID:	ACET
NP-MRD ID(NMR):	NP0000174
EPA CompTox DB:	DTXCID304394
Plant Metabolite Hub(Pmhub):	MS000009524

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