Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37534
Common Name:	Acetaldehyde
Systematic Name:	acetaldehyde
RefMet Name:	Acetaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	44.0262 (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:	C2H4O
InChIKey:	IKHGUXGNUITLKF-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Short-chain aldehydes [C0002230]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	177
CHEBI ID:	15343
HMDB ID:	HMDB0000990
KEGG ID:	C00084
Chemspider ID:	172
METLIN ID:	3200
BMRB ID:	bmse000647
MetaCyc ID:	ACETALD
NP-MRD ID(NMR):	NP0000613
EPA CompTox DB:	DTXCID202
Plant Metabolite Hub(Pmhub):	MS000016792

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