Structure Database (LMSD)
Common Name
N-(9Z-nonadecenoyl) taurine
Systematic Name
N-(9Z-nonadecenoyl) taurine
Synonyms
LM ID
LMFA08020255
Formula
Exact Mass
Calculate m/z
403.275631
Sum Composition
Status
Curated
3D model of N-(9Z-nonadecenoyl) 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)
FKHYVXFBVMMMIE-KHPPLWFESA-N
InChi (Click to copy)
InChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26/h10-11H,2-9,12-20H2,1H3,(H,22,23)(H,24,25,26)/b11-10-
SMILES (Click to copy)
C(CNC(CCCCCCC/C=C\CCCCCCCCC)=O)S(O)(=O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
431.25
Topological Polar Surface Area
83.47
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
7.24
Molar Refractivity
114.38
Admin
Created at
1st Aug 2019
Updated at
1st Aug 2019