Structure Database (LMSD)
Common Name
22:0-Glc-Campesterol
Systematic Name
3-O-(6'-O-docosanoyl-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 22:0-Glc-Campesterol
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)
KOBWFLUVTBBBHL-OYWMVIHESA-N
InChi (Click to copy)
InChI=1S/C56H100O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h30,40-42,44-49,51-54,58-60H,8-29,31-39H2,1-7H3/t41-,42-,44+,45+,46-,47+,48+,49-,51-,52+,53-,54-,55+,56-/m1/s1
SMILES (Click to copy)
C1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCCCCCCCCCCCCCCCC)=O)O2)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@]([H])(CC[C@@H](C)C(C)C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
References
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
5
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
971.81
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
15.83
Molar Refractivity
261.68
Admin
Created at
-
Updated at
30th Aug 2021