Structure Database (LMSD)
Common Name
O-(11-carboxyundecanoyl)carnitine
Systematic Name
3-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
- 3-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate
LM ID
LMFA07070083
Formula
Exact Mass
Calculate m/z
373.246439
Sum Composition
Status
Active
3D model of O-(11-carboxyundecanoyl)carnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
ULLMWXPSQSZINF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H35NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)
SMILES (Click to copy)
O(C(CCCCCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
393.08
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
2.30
Molar Refractivity
97.90
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022