Structure database (LMSD)

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LM IDLMFA07070012
Common Name(13Z,16Z)-docosadienoylcarnitine
Systematic Name3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms13-cis,16-cis-docosadienoylcarnitine;3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-4-
(trimethylammonio)butanoate
Exact Mass
479.3975 (neutral)    Calculate m/z:
FormulaC29H53NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 22:2
PubChem CID71464511
CHEBI ID73120
InChIKeyLDIMXAXYWUCEAM-UTJQPWESSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H53NO4/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/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-
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SMILES
C(C([O-])=O)C(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
545.86Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.69Molar
Refractivity
141.92