Structure Database (LMSD)
Systematic Name
2-carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KFJDYCWHNVAADT-ROMGYVFFSA-N
InChi (Click to copy)
InChI=1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-
SMILES (Click to copy)
C(C(O)=O)(N)(CS(=O)(=O)O)C(OC(CCCCCCCCCCCC(C)C)=O)C(O)/C=C\CCCCCCCCCCC(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
0
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
705.97
Topological Polar Surface Area
164.22
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
10.38
Molar Refractivity
184.56
Admin
Created at
-
Updated at
-