Structure Database (LMSD)
Common Name
3-hydroxylinoleoylcarnitine
Systematic Name
3-{[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate
Synonyms
- (9Z,12Z)-3-hydroxyoctadeca-9,12-dienoylcarnitine
- 3-hydroxy-9cis,12cis-octadecadienoylcarnitine
- 3-hydroxylinoleylcarnitine
LM ID
LMFA07070042
Formula
Exact Mass
Calculate m/z
439.329774
Sum Composition
Status
Active
3D model of 3-hydroxylinoleoylcarnitine
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)
WQYXCASYXUFNSI-UTJQPWESSA-N
InChi (Click to copy)
InChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
SMILES (Click to copy)
C(C([O-])=O)C(OC(CC(O)CCCCC/C=C\C/C=C\CCCCC)=O)C[N+](C)(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
485.45
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.39
Molar Refractivity
125.35
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022