Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199683
Common Name:	N,N,N-trimethyl-5-aminovalerate
Systematic Name:	5-(trimethylammonio)pentanoate
RefMet Name:	N,N,N-trimethyl-5-aminovalerate
Synonyms:	delta-Valerobetaine [PubChem Synonyms]
Exact Mass:	159.1259 (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:	C8H17NO2
InChIKey:	CDLVFVFTRQPQFU-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acids and conjugates
ClassyFire direct parent:	Straight chain fatty acids
MoNA MS spectra:	View MS spectra
SMILES:	C[N+](C)(C)CCCCC(=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14274897
CHEBI ID:	145234
HMDB ID:	HMDB0240732
Plant Metabolite Hub(Pmhub):	MS000007656

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