Structure database (LMSD)

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LM IDLMFA07070013
Common Name(2E)-hexenedioylcarnitine
Systematic Name3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylammonio)butanoate;trans-2-
hexenedioylcarnitine
Exact Mass
287.1369 (neutral)    Calculate m/z:
FormulaC13H21NO6
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevCAR 6:2;O2
PubChem CID71464489
CHEBI ID73042
InChIKeyXBOISISLTCYSPV-FNORWQNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/b7-5+
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SMILES
C(C[N+](C)(C)C)(OC(=O)/C=C/CCC(=O)O)CC(=O)[O-]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
286.64Topological Polar
Surface Area
103.73Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP-0.26Molar
Refractivity
70.10