Structure database (LMSD)

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LM IDLMFA07070022
Common Name(7Z,10Z,13Z,16Z)-docosatetraenoylcarnitine
Systematic Name3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-4-(trimethylazaniumyl)
butanoate
Synonyms3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-4-(trimethylammonio)
butanoate;all-cis-7,10,13,16-docosatetraenoylcarnitine
Exact Mass
475.3662 (neutral)    Calculate m/z:
FormulaC29H49NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 22:4
PubChem CID71464592
CHEBI ID73122
InChIKeyOLORTLVEDIELGC-SNPVRQPZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H49NO4/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/h9-10,12-13,15-16,18-19,27H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,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\CCCCC)=O)C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
540.58Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.24Molar
Refractivity
141.73