Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66225
Common Name:	(5Z,8Z)-tetradecadienoylcarnitine
Systematic Name:	3-[(5Z,8Z)-tetradeca-5,8-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms:	3-[(5Z,8Z)-tetradeca-5,8-dienoyloxy]-4-(trimethylammonio)butanoate; 5-cis,8cis-tetradecadienoylcarnitine [PubChem Synonyms]
Exact Mass:	367.2723 (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:	C21H37NO4
InChIKey:	REUVFPFCXKWJQA-UTJQPWESSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CCCCC/C=CC/C=CCCCC(=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:	71464539
LIPID MAPS ID:	LMFA07070020
CHEBI ID:	73059
HMDB ID:	HMDB0240756

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	407.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	3.57
Molar Refractivity:	104.98
Fraction sp3 Carbons:	0.71
sp3 Carbons:	15

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