Structure Database (LMSD)
Common Name
(9Z)-3-hydroxyoctadecenoylcarnitine
Systematic Name
3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
- 3-hydroxyoleoylcarnitine
- 3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate
- 9-cis-3-hydroxyoctadecenoylcarnitine
LM ID
LMFA07070025
Formula
Exact Mass
Calculate m/z
441.345424
Sum Composition
Status
Active
3D model of (9Z)-3-hydroxyoctadecenoylcarnitine
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)
YBCVTTMMURGSEY-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C25H47NO5/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/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-
SMILES (Click to copy)
C(=C/CCCCCCCC)/CCCCCC(O)CC(OC(C[N+](C)(C)C)CC([O-])=O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
488.09
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.61
Molar Refractivity
125.45
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022