Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66266
Common Name:	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoylcarnitine
Systematic Name:	3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms:	3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-4-(trimethylammonio)butanoate; all-cis-7,10,13,16,19-docosapentaenoylcarnitine [PubChem Synonyms]
Exact Mass:	473.3505 (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:	C29H47NO4
InChIKey:	MJPIXACTUMSGGI-WMPRHZDHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=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:	71464594
LIPID MAPS ID:	LMFA07070023
CHEBI ID:	73123

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	21
van der Waals Molecular volume:	537.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	6.02
Molar Refractivity:	141.64
Fraction sp3 Carbons:	0.59
sp3 Carbons:	17

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