Structure Database (LMSD)
Common Name
Glutaconylcarnitine
Systematic Name
(3S)-3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070065
Formula
Exact Mass
Calculate m/z
273.121239
Sum Composition
Status
Active
3D model of Glutaconylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
JXVUHLILXGZLFR-DNQSNQRASA-N
InChi (Click to copy)
InChI=1S/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m0/s1
SMILES (Click to copy)
[C@H](C[N+](C)(C)C)(OC(=O)/C=C/CC(=O)O)CC(=O)[O-]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
0
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
269.34
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
-0.65
Molar Refractivity
65.48
Admin
Created at
-
Updated at
25th Apr 2022