Structure Database (LMSD)
Common Name
N-gondoyl taurine
Systematic Name
N-(11Z-eicosenoyl) taurine
Synonyms
LM ID
LMFA08020256
Formula
Exact Mass
Calculate m/z
417.291281
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of N-gondoyl taurine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
VLXOSMVXAQBEEG-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C22H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,23,24)(H,25,26,27)/b10-9-
SMILES (Click to copy)
C(CNC(CCCCCCCCC/C=C\CCCCCCCC)=O)S(O)(=O)=O
References
Reference
Biosynthesis, degradation and pharmacological importance of the fatty acid amides. Emma K.Farrell and David J.Merkler. Drug Discovery Today. Volume 13, Issues 13–14, 2008, pp. 558-568. doi.org/10.1016/j.drudis.2008.02.006
https://www.sciencedirect.com/science/article/pii/S1359644608000482?via%3Dihub#bib118
https://www.sciencedirect.com/science/article/pii/S1359644608000482?via%3Dihub#bib118
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
448.55
Topological Polar Surface Area
83.47
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
7.63
Molar Refractivity
119.00
Admin
Created at
1st Aug 2019
Updated at
1st Aug 2019