Structure database (LMSD)

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LM IDLMFA07070016
Common Name(2E,5Z,7E)-decatrienoylcarnitine
Systematic Name3-[(2E,5Z,7E)-deca-2,5,7-trienoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms(2E,5Z,7E)-deca-2,5,7-trienoylcarnitine;2-trans,5-cis,7-trans-
decatrienoylcarnitine;3-[(2E,5Z,7E)-deca-2,5,7-trienoyloxy]-4-
(trimethylammonio)butanoate
Exact Mass
309.1940 (neutral)    Calculate m/z:
FormulaC17H27NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 10:3
PubChem CID71464493
CHEBI ID73046
InChIKeyDUQXBEFMRJGSKH-PJQYHSPVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H27NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-9,11-12,15H,5,10,13-14H2,1-4H3/b7-6+,9-8-,12-11+
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SMILES
C(C[N+](C)(C)C)(OC(=O)/C=C/C/C=C\C=C\CC)CC(=O)[O-]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
335.62Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP1.78Molar
Refractivity
86.42