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]
Massbank 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)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	164.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.36 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	-1.24
Molar Refractivity:	40.22
Fraction sp3 Carbons:	0.86
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG 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