Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	166512
Common Name:	3-Carboxypropyl-trimethyl-ammonium
Systematic Name:	4-trimethylaminobutyrate
Synonyms:	[PubChem Synonyms]
Exact Mass:	146.1181 (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:	C7H16NO2
InChIKey:	JHPNVNIEXXLNTR-UHFFFAOYSA-O
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty acids and conjugates [C0000262]
ClassyFire direct parent:	Straight chain fatty acids
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[N+](C)(C)CCCC(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134
HMDB ID:	HMDB0001161
NP-MRD ID(NMR):	NP0002921
Plant Metabolite Hub(Pmhub):	MS000007660

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