Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37739
Common Name:	4-Trimethylammoniobutanal
Systematic Name:	trimethyl(4-oxobutyl)azanium
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.1232 (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:	C7H16NO
InChIKey:	OITBLCDWXSXNCN-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]
SMILES:	C[N+](C)(C)CCCC=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	133
CHEBI ID:	18020
HMDB ID:	HMDB0001345
KEGG ID:	C01149
Chemspider ID:	130
METLIN ID:	6179
MetaCyc ID:	4-TRIMETHYLAMMONIOBUTANAL
Plant Metabolite Hub(Pmhub):	MS000017123

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	148.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	0.96
Molar Refractivity:	38.69
Fraction sp3 Carbons:	0.86
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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