Structure Database (LMSD)
Common Name
22:1-Glc-cholesterol
Systematic Name
3-O-(6'-O-(13Z-docosenoyl)-β-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
3D model of 22:1-Glc-cholesterol
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)
OWEPGXIQRKLGHT-WNANAYTPSA-N
InChi (Click to copy)
InChI=1S/C55H96O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h14-15,30,40-41,43-48,50-53,57-59H,7-13,16-29,31-39H2,1-6H3/b15-14-/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2CC3=CC[C@@]4([H])[C@]5([H])CC[C@]([H])([C@@]([H])(CCCC(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)(CCCCCCCCCCC/C=C\CCCCCCCC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
5
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
951.87
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
15.36
Molar Refractivity
257.04
Admin
Created at
-
Updated at
31st Aug 2021