Structure Database (LMSD)
Common Name
12:0-Glc-Cholesterol
Systematic Name
3-O-(6'-O-dodecanoyl-α-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
3D model of 12:0-Glc-Cholesterol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Helicobacter rappini
(#95150)
Epsilonproteobacteria
(#3031852)
Lipid profile of Helicobacter spp.: presence of cholesteryl glucoside as a characteristic feature.,
J Bacteriol, 1996
J Bacteriol, 1996
Pubmed ID:
8606185
String Representations
InChiKey (Click to copy)
ZYKBJURXSSJNSZ-SYZKLSEPSA-N
InChi (Click to copy)
InChI=1S/C45H78O7/c1-7-8-9-10-11-12-13-14-15-19-39(46)50-29-38-40(47)41(48)42(49)43(52-38)51-33-24-26-44(5)32(28-33)20-21-34-36-23-22-35(31(4)18-16-17-30(2)3)45(36,6)27-25-37(34)44/h20,30-31,33-38,40-43,47-49H,7-19,21-29H2,1-6H3/t31-,33+,34+,35-,36+,37+,38-,40-,41+,42-,43+,44+,45-/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(=O)CCCCCCCCCCC)O2)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@]([H])(CCCC(C)C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
5
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
781.51
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
11.69
Molar Refractivity
210.97
Admin
Created at
12th May 2020
Updated at
12th May 2020