Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38357
Common Name:	Butanal
Systematic Name:	butanal
RefMet Name:	Butanal
Synonyms:	[PubChem Synonyms]
Exact Mass:	72.0575 (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:	C4H8O
InChIKey:	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alpha-hydrogen aldehydes [C0002434]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCC=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	261
CHEBI ID:	15743
HMDB ID:	HMDB0003543
KEGG ID:	C01412
Chemspider ID:	256
METLIN ID:	6947
BMRB ID:	bmse000972
MetaCyc ID:	BUTANAL
NP-MRD ID(NMR):	NP0000662
Plant Metabolite Hub(Pmhub):	MS000013595

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