Structure Database (LMSD)

OH O O O N H S
Common Name
N-gondoyl taurine
Systematic Name
N-(11Z-eicosenoyl) taurine
Synonyms
LM ID
LMFA08020256
Formula
C22H43NO4S
Exact Mass
Calculate m/z
417.291281
Sum Composition
NAT 20:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

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

Other Databases

PubChem CID
171120689

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