Structure database (LMSD)

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LM IDLMFA07070026
Common Name(9Z,12Z)-3-hydroxyhexadecadienoylcarnitine
Systematic Name3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)
butanoate
Synonyms3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)
butanoate;9-cis,12-cis-3-hydroxyhexadecadienoylcarnitine
Exact Mass
411.2985 (neutral)    Calculate m/z:
FormulaC23H41NO5
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevCAR 16:2;O
PubChem CID71464484
CHEBI ID73109
InChIKeyCPHHQDCIGLXPCO-NQLNTKRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-
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SMILES
C(C([O-])=O)C(OC(CC(O)CCCCC/C=C\C/C=C\CCC)=O)C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
450.85Topological Polar
Surface Area
86.66Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP3.61Molar
Refractivity
116.12