Structure Database (LMSD)

Common Name
N-docosanoyl taurine
Systematic Name
N-docosanoyl-taurine
Synonyms
LM ID
LMFA08020083
Formula
C24H49NO4S
Exact Mass
Calculate m/z
447.338231
Sum Composition
NAT 22:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
SAIMYQVCHHQQMU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)
SMILES (Click to copy)
C(CNC(CCCCCCCCCCCCCCCCCCCCC)=O)S(O)(=O)=O

Other Databases

CHEBI ID
156045
PubChem CID
42607333
Cayman ID
10007288

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 485.79
Topological Polar Surface Area 83.47
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.63
Molar Refractivity 128.33

Admin

Created at
-
Updated at
-