Structure database (LMSD)

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LM IDLMFA07070031
Common Name2-Hexenoylcarnitine
Systematic Name3-[(2E)-hex-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
257.1627 (neutral)    Calculate m/z:
FormulaC13H23NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 6:1
PubChem CID53481638
HMDB IDHMDB0013161
CHEBI ID88762
InChIKeyJUAQYRSUSCWTQK-BQYQJAHWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+
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SMILES
C(C[N+](C)(C)C)(OC(=O)/C=C/CCC)CC(=O)[O-]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
271.70Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP0.67Molar
Refractivity
68.14