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
No other lipid differing only in stereochemistry/bond geometry found
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
Main
Classification
Category
Main Class
Sub Class
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
References
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
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022