Structure Database (LMSD)
Common Name
3S-hydroxydecanoylcarnitine
Systematic Name
3S-{[-3-hydroxydecanoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070132
Formula
Exact Mass
Calculate m/z
331.235874
Sum Composition
Status
Active (generated by computational methods)
3D model of 3S-hydroxydecanoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VCRSQDIROUELAR-LSDHHAIUSA-N
InChi (Click to copy)
InChI=1S/C17H33NO5/c1-5-6-7-8-9-10-14(19)11-17(22)23-15(12-16(20)21)13-18(2,3)4/h14-15,19H,5-13H2,1-4H3/t14-,15+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
352.33
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
1.71
Molar Refractivity
88.60
Reactions
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Admin
Created at
24th Nov 2023
Updated at
24th Nov 2023