Structure Database (LMSD)
Common Name
Malonylcarnitine
Systematic Name
(3S)-3-[(2-carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070080
Formula
Exact Mass
Calculate m/z
247.105589
Sum Composition
Status
Active
3D model of Malonylcarnitine
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)
ZGNBLKBZJBJFDG-ZETCQYMHSA-N
InChi (Click to copy)
InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1
SMILES (Click to copy)
O(C(CC(=O)O)=O)[C@@H](CC(=O)[O-])C[N+](C)(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
0
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
237.38
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
-1.21
Molar Refractivity
56.34
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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Admin
Created at
-
Updated at
25th Apr 2022