Structure Database (LMSD)
Common Name
(2E)-hexenedioylcarnitine
Systematic Name
3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
- 3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylammonio)butanoate
- trans-2-hexenedioylcarnitine
LM ID
LMFA07070013
Formula
Exact Mass
Calculate m/z
287.136889
Sum Composition
Status
Active
3D model of (2E)-hexenedioylcarnitine
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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String Representations
InChiKey (Click to copy)
XBOISISLTCYSPV-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/b7-5+
SMILES (Click to copy)
C(C[N+](C)(C)C)(OC(=O)/C=C/CCC(=O)O)CC(=O)[O-]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
286.64
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
-0.26
Molar Refractivity
70.10
Admin
Created at
-
Updated at
25th Apr 2022