Structure database (LMSD)

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LM IDLMFA07070035
Common Name2-octenoyl-L-carnitine
Systematic Name(3S)-3-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms(3S)-3-[(2E)-oct-2-enoyloxy]-4-(trimethylammonio)butanoate;(E)-2-octenoyl-L-
carnitine;2-octenoylcarnitine
Exact Mass
285.1940 (neutral)    Calculate m/z:
FormulaC15H27NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 8:1
PubChem CID70679121
CHEBI ID71012
InChIKeyLOSHAHDSFZXVCT-LXKVQUBZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1
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SMILES
[C@H](CC([O-])=O)(C[N+](C)(C)C)OC(=O)/C=C/CCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
306.30Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP1.45Molar
Refractivity
77.37