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
Main
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
References
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
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Created at
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Updated at
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