Structure Database (LMSD)
Common Name
Fumarycarnitine
Systematic Name
(3S)-3-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070064
Formula
Exact Mass
Calculate m/z
259.105589
Sum Composition
Status
Curated
3D model of Fumarycarnitine
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)
QMRSJQVUNCCUCI-ZJELKQJVSA-N
InChi (Click to copy)
InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+/t8-/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
252.04
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
-1.04
Molar Refractivity
60.87
Admin
Created at
-
Updated at
25th Apr 2022