Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07070017
Common Name(4Z)-decenoylcarnitine
Systematic Name3-[(4Z)-dec-4-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms(Z)-dec-4-enoylcarnitine;3-[(4Z)-dec-4-enoyloxy]-4-(trimethylammonio)
butanoate;cis-4-decenoylcarnitine
Exact Mass
313.2253 (neutral)    Calculate m/z:
FormulaC17H31NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 10:1
PubChem CID71464497
CHEBI ID73048
InChIKeyOQWOHRPOYAVIOK-KTKRTIGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/b10-9-
Click to highlight InChI
SMILES
C(C[N+](C)(C)C)(OC(=O)CC/C=C\CCCCC)CC(=O)[O-]
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
340.90Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP2.23Molar
Refractivity
86.61