Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37052
Common Name:	D-Carnitine
Systematic Name:	(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate
RefMet Name:	D-Carnitine
Synonyms:	[PubChem Synonyms]
Exact Mass:	161.1052 (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:	C7H15NO3
InChIKey:	PHIQHXFUZVPYII-LURJTMIESA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Quaternary ammonium salts [C0000503]
ClassyFire direct parent:	Carnitines [C0001609]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[N+](C)(C)C[C@H](CC(=O)[O-])O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2724480
CHEBI ID:	11060
KEGG ID:	C15025
Chemspider ID:	2006614
METLIN ID:	52
MetaCyc ID:	D-CARNITINE
NP-MRD ID(NMR):	NP0002610

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