Structure Database (LMSD)
Common Name
3S,7Z-hydroxytetradecenoylcarnitine
Systematic Name
3-{[(7Z)-3-hydroxytetradec-7-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
- (7Z)-3-hydroxytetradec-7-enoylcarnitine
LM ID
LMFA07070120
Formula
Exact Mass
Calculate m/z
385.282824
Sum Composition
Status
Active (generated by computational methods)
3D model of 3S,7Z-hydroxytetradecenoylcarnitine
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)
YMQUXEMTPGRXJE-MWLUNVDJSA-N
InChi (Click to copy)
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h10-11,18-19,23H,5-9,12-17H2,1-4H3/b11-10-/t18-,19+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCC/C=C\CCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
Aromatic Rings
Rotatable Bonds
17
Van der Waals Molecular Volume
418.89
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
3.05
Molar Refractivity
106.98
Reactions
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Admin
Created at
22nd Nov 2023
Updated at
24th Nov 2023