Structure Database (LMSD)
Common Name
Methylmalonylcarnitine
Systematic Name
(3S)-3-[(2-carboxy-2-methylacetyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070081
Formula
Exact Mass
Calculate m/z
261.121239
Sum Composition
Status
Active
3D model of Methylmalonylcarnitine
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)
XROYFEWIXXCPAW-MQWKRIRWSA-N
InChi (Click to copy)
InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1
SMILES (Click to copy)
[C@H](C[N+](C)(C)C)(OC(=O)C(C)C(=O)O)CC(=O)[O-]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
0
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
254.68
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
-0.96
Molar Refractivity
60.89
Admin
Created at
-
Updated at
25th Apr 2022