Structure database (LMSD)

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LM IDLMFA07070010
Common Name(11Z)-eicoseneoylcarnitine
Systematic Name3-[(11Z)-icos-11-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms(11Z)-icoseneoylcarnitine;11-cis-eicoseneoylcarnitine;11-cis-
icoseneoylcarnitine;3-[(11Z)-icos-11-enoyloxy]-4-(trimethylammonio)butanoate
Exact Mass
453.3818 (neutral)    Calculate m/z:
FormulaC27H51NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 20:1
PubChem CID71464507
CHEBI ID73118
InChIKeyPVOQPLSKYNZHOT-SEYXRHQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H51NO4/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/h12-13,25H,5-11,14-24H2,1-4H3/b13-12-
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SMILES
C(C/C=C\CCCCCCCC)CCCCCCCC(OC(C[N+](C)(C)C)CC([O-])=O)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings0Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
513.90Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.13Molar
Refractivity
132.78