Structure Database (LMSD)
Common Name
N-nonadecanoyl taurine
Systematic Name
N-nonadecanoyl taurine
Synonyms
LM ID
LMFA08020248
Formula
Exact Mass
Calculate m/z
405.291281
Sum Composition
Status
Curated
3D model of N-nonadecanoyl 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)
NQBFDBRQDMVYQI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H43NO4S/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/h2-20H2,1H3,(H,22,23)(H,24,25,26)
SMILES (Click to copy)
C(CNC(CCCCCCCCCCCCCCCCCC)=O)S(O)(=O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
433.89
Topological Polar Surface Area
83.47
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
7.46
Molar Refractivity
114.48
Admin
Created at
31st Jul 2019
Updated at
31st Jul 2019