Structure Database (LMSD)
Common Name
(5Z)-13-carboxytridec-5-enoylcarnitine
Systematic Name
3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
- 3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylammonio)butanoate
LM ID
LMFA07070018
Formula
Exact Mass
Calculate m/z
399.262089
Sum Composition
Status
Active
3D model of (5Z)-13-carboxytridec-5-enoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HXMYXBDOFWDFBU-CLFYSBASSA-N
InChi (Click to copy)
InChI=1S/C21H37NO6/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/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
SMILES (Click to copy)
O(C(CCC/C=C\CCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
18
Van der Waals Molecular Volume
425.04
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
2.86
Molar Refractivity
107.04
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022