Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07070009
Common Name9,12-Hexadecadienylcarnitine
Systematic NameO-9Z,12Z-Hexadecadienoyl-R-carnitine
Synonyms-
Exact Mass
423.3349 (neutral)    Calculate m/z:
FormulaC25H45NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID6450015
HMDB IDHMDB0006469
InChIKeyMJLXQSQYKZWZCB-DQFWFXSYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-
24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/
s1
SMILESO=C(CCCCCCC/C=C\C/C=C\CCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
476.66Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.13Molar
Refractivity
123.45