Structure database (LMSD)

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LM IDLMFA07070029
Common Name2,6 dimethylheptanoyl carnitine
Systematic Name3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms-
Exact Mass
301.2253 (neutral)    Calculate m/z:
FormulaC16H31NO4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl carnitines [FA0707]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevCAR 9:0
PubChem CID53477823
HMDB IDHMDB0006320
CHEBI ID84095
InChIKeyQBYXBONNCVATNQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3
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SMILES
O(C(=O)C(C)CCCC(C)C)C(C[N+](C)(C)C)CC(=O)[O-]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
326.24Topological Polar
Surface Area
66.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP1.78Molar
Refractivity
81.94