Structure Database (LMSD)
Common Name
24S-hydroxycholesterol 3-sulfate, 24-D-glucuronide
Systematic Name
(24S)-cholest-5-en-3β,24-diol 3-sulfate 24-D-glucuronide
Synonyms
3D model of 24S-hydroxycholesterol 3-sulfate, 24-D-glucuronide
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)
RMEKFAACNREZBO-VECYOLTKSA-N
InChi (Click to copy)
InChI=1S/C33H54O11S/c1-17(2)25(42-31-28(36)26(34)27(35)29(43-31)30(37)38)11-6-18(3)22-9-10-23-21-8-7-19-16-20(44-45(39,40)41)12-14-32(19,4)24(21)13-15-33(22,23)5/h7,17-18,20-29,31,34-36H,6,8-16H2,1-5H3,(H,37,38)(H,39,40,41)/t18-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1
SMILES (Click to copy)
[C@]12([C@]([H])(CC[C@]3(C)[C@@]([H])([C@@H](CC[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(C)C)C)CC[C@@]13[H])[C@@]1(C)CC[C@@H](CC1=CC2)OS(O)(=O)=O)[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
High levels of (24S)-24-hydroxycholesterol 3-sulfate, 24-glucuronide in the serum and urine of children with severe cholestatic liver disease.,
J Lipid Res, 1997
J Lipid Res, 1997
Pubmed ID:
9186910
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
627.58
Topological Polar Surface Area
182.12
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
11
logP
7.36
Molar Refractivity
167.53
Admin
Created at
12th Mar 2021
Updated at
17th Mar 2021