Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38826
Common Name:	4,8 dimethylnonanoyl carnitine
Systematic Name:	3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	329.2566 (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:	C18H35NO4
InChIKey:	DDTDJDZHDFMZED-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53477801
LIPID MAPS ID:	LMFA07070046
CHEBI ID:	63874
HMDB ID:	HMDB0006202
Chemspider ID:	21233922

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	360.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	2.56
Molar Refractivity:	91.18
Fraction sp3 Carbons:	0.89
sp3 Carbons:	16

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