Structure Database (LMSD)
Common Name
hexadecanedioic acid mono-L-carnitine ester
Systematic Name
Synonyms
LM ID
LMFA07070007
Formula
Exact Mass
Calculate m/z
429.309039
Sum Composition
Status
Curated
3D model of hexadecanedioic acid mono-L-carnitine ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
UNHCPLSWMNPZTD-HXUWFJFHSA-N
InChi (Click to copy)
InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/t20-/m1/s1
SMILES (Click to copy)
O=C(O[C@](CC([O-])=O)(C[N+](C)(C)C)[H])CCCCCCCCCCCCCCC(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
462.28
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
3.86
Molar Refractivity
116.37
Admin
Created at
-
Updated at
25th Apr 2022