Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07070034
Common Name2-Methylbutyroylcarnitine
Systematic Name3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
245.1627 (neutral)    Calculate m/z:
FormulaC12H23NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevCAR 5:0
PubChem CID6426901
HMDB IDHMDB0000378
CHEBI ID73026
InChIKeyIHCPDBBYTYJYIL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
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SMILES
[N+](C)(C)(C)CC(OC(=O)C(C)CC)CC(=O)[O-]
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
257.04Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP0.36Molar
Refractivity
63.55