Structure database (LMSD)

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LM IDLMFA07070018
Common Name(5Z)-13-carboxytridec-5-enoylcarnitine
Systematic Name3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylammonio)butanoate
Exact Mass
399.2621 (neutral)    Calculate m/z:
FormulaC21H37NO6
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 14:2;O2
PubChem CID71464551
CHEBI ID73069
InChIKeyHXMYXBDOFWDFBU-CLFYSBASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
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SMILES
O(C(CCC/C=C\CCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
425.04Topological Polar
Surface Area
103.73Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP2.86Molar
Refractivity
107.04