Structure database (LMSD)

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LM IDLMFA07070023
Common Name(7Z,10Z,13Z,16Z,19Z)-docosapentaenoylcarnitine
Systematic Name3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-4-
(trimethylazaniumyl)butanoate
Synonyms3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-4-
(trimethylammonio)butanoate;all-cis-7,10,13,16,19-docosapentaenoylcarnitine
Exact Mass
473.3505 (neutral)    Calculate m/z:
FormulaC29H47NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 22:5
PubChem CID71464594
CHEBI ID73123
InChIKeyMJPIXACTUMSGGI-WMPRHZDHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-
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SMILES
C(C([O-])=O)C(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)C[N+](C)(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
537.94Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.02Molar
Refractivity
141.64