Structure database (LMSD)

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LM IDLMFA07070052
Common NameArachidyl carnitine
Systematic Name3-(icosanoyloxy)-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
455.3975 (neutral)    Calculate m/z:
FormulaC27H53NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
AbbrevCAR 20:0
PubChem CID53477833
HMDB IDHMDB0006460
CHEBI ID137651
InChIKeySVJLJQBGUITFLI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3
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SMILES
C(=O)([O-])CC(OC(=O)CCCCCCCCCCCCCCCCCCC)C[N+](C)(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
516.54Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.36Molar
Refractivity
132.87