Structure Database (LMSD)
Common Name
O-(13-carboxytridecanoyl)carnitine
Systematic Name
3-[(13-carboxytridecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
- 13-carboxytridecanoylcarnitine
- 3-[(13-carboxytridecanoyl)oxy]-4-(trimethylammonio)butanoate
LM ID
LMFA07070084
Formula
Exact Mass
Calculate m/z
401.277739
Sum Composition
Status
Active
3D model of O-(13-carboxytridecanoyl)carnitine
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)
AHBCTRVDGQMKHC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H39NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h18H,4-17H2,1-3H3,(H-,23,24,25,26)
SMILES (Click to copy)
O(C(CCCCCCCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
427.68
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
3.08
Molar Refractivity
107.13
Admin
Created at
-
Updated at
25th Apr 2022