Structure database (LMSD)

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LM IDLMFA07070021
Common Name(7Z,10Z)-hexadecadienoylcarnitine
Systematic Name3-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms3-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]-4-(trimethylammonio)butanoate;7cis,10cis-
hexadecadienoylcarnitine
Exact Mass
395.3036 (neutral)    Calculate m/z:
FormulaC23H41NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 16:2
PubChem CID71464545
CHEBI ID73065
InChIKeyXNGJEEKHLXXKLB-UTJQPWESSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h9-10,12-13,21H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-
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SMILES
O(C(CCCCC/C=C\C/C=C\CCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
442.06Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.35Molar
Refractivity
114.22