Structure Database (LMSD)
Common Name
12-Hydroxy-12-octadecanoylcarnitine
Systematic Name
3-[(12-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070028
Formula
Exact Mass
Calculate m/z
443.361074
Sum Composition
Status
Active
3D model of 12-Hydroxy-12-octadecanoylcarnitine
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
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
QAIWREXEZLJMTC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H49NO5/c1-5-6-7-14-17-22(27)18-15-12-10-8-9-11-13-16-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3
SMILES (Click to copy)
C(CCC(O)CCCCCC)CCCCCCCC(OC(C[N+](C)(C)C)CC(=O)[O-])=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
Rotatable Bonds
22
Van der Waals Molecular Volume
490.73
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.83
Molar Refractivity
125.54
Admin
Created at
-
Updated at
25th Apr 2022