Structure database (LMSD)

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LM IDLMFA07070069
Common NameHexacosanoyl carnitine
Systematic Name3-(hexacosanoyloxy)-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
539.4914 (neutral)    Calculate m/z:
FormulaC33H65NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
AbbrevCAR 26:0
PubChem CID53477828
HMDB IDHMDB0006347
CHEBI ID139536
InChIKeyKOCKWDDTAHPJSX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3
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SMILES
O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(C[N+](C)(C)C)CC(=O)[O-]
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings0Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
620.34Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP8.70Molar
Refractivity
160.57