Structure database (LMSD)

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LM IDLMFA07070078
Common NameLinoelaidyl carnitine
Systematic Name3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
423.3349 (neutral)    Calculate m/z:
FormulaC25H45NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 18:2
PubChem CID53477834
HMDB IDHMDB0006461
CHEBI ID72715
InChIKeyMJLXQSQYKZWZCB-OKLKQMLOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+
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SMILES
C(=O)([O-])CC(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
476.66Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.13Molar
Refractivity
123.45