Structure database (LMSD)

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LM IDLMFA07070044
Common Name3-hydroxypalmitoleoylcarnitine
Systematic Name3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms(9Z)-3-hydroxyhexadec-9-enoylcarnitine;3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-
4-(trimethylammonio)butanoate
Exact Mass
413.3141 (neutral)    Calculate m/z:
FormulaC23H43NO5
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevCAR 16:1;O
PubChem CID71464549
CHEBI ID73068
InChIKeyXIOFWXBRLXTMQD-KHPPLWFESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H43NO5/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/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-
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SMILES
O(C(CC(O)CCCCC/C=C\CCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
453.49Topological Polar
Surface Area
86.66Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP3.83Molar
Refractivity
116.21