Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42218
Common Name:	Glutarylcarnitine
Systematic Name:	(3S)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
RefMet Name:	CAR DC5:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	275.1369 (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:	C12H21NO6
InChIKey:	NXJAXUYOQLTISD-VIFPVBQESA-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:	C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53481622
LIPID MAPS ID:	LMFA07070066
HMDB ID:	HMDB0013130

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	271.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.73 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	-0.43
Molar Refractivity:	65.58
Fraction sp3 Carbons:	0.75
sp3 Carbons:	9

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