Structure Database (LMSD)
Common Name
20:2-Glc-Sitosterol
Systematic Name
3-O-(6'-O-(11Z,14Z-eicosadienoyl)-β-D-glucopyranosyl)-stigmast-5-en-3β-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 20:2-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)
AORACOQYONFZTH-HGHNWSRDSA-N
InChi (Click to copy)
InChI=1S/C55H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(56)60-38-48-50(57)51(58)52(59)53(62-48)61-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h13-14,16-17,29,39-41,43-48,50-53,57-59H,8-12,15,18-28,30-38H2,1-7H3/b14-13-,17-16-/t40-,41-,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])(CC[C@@H](CC)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
5
Aromatic Rings
0
Rotatable Bonds
27
Van der Waals Molecular Volume
949.23
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
15.00
Molar Refractivity
256.88
Admin
Created at
-
Updated at
31st Aug 2021