Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4484
Common Name:	Palmitoylcarnitine
Systematic Name:	O-hexadecanoyl-R-carnitine
RefMet Name:	CAR 16:0
Synonyms:	L-Palmitoylcarnitine [PubChem Synonyms]
Exact Mass:	399.3349 (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:	C23H45NO4
InChIKey:	XOMRRQXKHMYMOC-OAQYLSRUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
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:	11953816
LIPID MAPS ID:	LMFA07070004
CHEBI ID:	17490
HMDB ID:	HMDB0000222
KEGG ID:	C02990
Chemspider ID:	10128117
METLIN ID:	5231
MetaCyc ID:	CPD-419
EPA CompTox DB:	DTXCID101324587
Plant Metabolite Hub(Pmhub):	MS000008638

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	447.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	4.80
Molar Refractivity:	114.40
Fraction sp3 Carbons:	0.91
sp3 Carbons:	21

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