Structure Database (LMSD)
Common Name
N-pentacosanoyl taurine
Systematic Name
N-pentacosanoyl taurine
Synonyms
LM ID
LMFA08020253
Formula
Exact Mass
Calculate m/z
489.38518
Sum Composition
Status
Curated
3D model of N-pentacosanoyl 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)
ONVQHMYEDIKEFP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H55NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)28-25-26-33(30,31)32/h2-26H2,1H3,(H,28,29)(H,30,31,32)
SMILES (Click to copy)
C(CNC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)S(O)(=O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
0
Aromatic Rings
0
Rotatable Bonds
26
Van der Waals Molecular Volume
537.69
Topological Polar Surface Area
83.47
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
9.80
Molar Refractivity
142.18
Admin
Created at
1st Aug 2019
Updated at
1st Aug 2019