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
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
Classification
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
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
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