Structure Database (LMSD)
Common Name
22:1-Glc-Sitosterol
Systematic Name
3-O-(6'-O-(13Z-docosenoyl)-β-D-glucopyranosyl)-stigmast-5-en-3β-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 22:1-Glc-Sitosterol
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)
NLDJDDXLBKWWMS-VZTPQESXSA-N
InChi (Click to copy)
InChI=1S/C57H100O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(58)62-40-50-52(59)53(60)54(61)55(64-50)63-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h16-17,31,41-43,45-50,52-55,59-61H,8-15,18-30,32-40H2,1-7H3/b17-16-/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53+,54-,55-,56+,57-/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])(CC[C@@H](CC)C(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
64
Rings
5
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
986.47
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
16.00
Molar Refractivity
266.21
Admin
Created at
-
Updated at
31st Aug 2021