Structure Database (LMSD)
Common Name
26-hydroxycholesterol 3-sulfate
Systematic Name
26-hydroxycholest-5-en-3β-yl sulfate
Synonyms
LM ID
LMST05020013
Formula
Exact Mass
Calculate m/z
482.306597
Sum Composition
Status
Active
3D model of 26-hydroxycholesterol 3-sulfate
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
String Representations
InChiKey (Click to copy)
QCSROMOVNFYJNF-CCDZVGGQSA-N
InChi (Click to copy)
InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@H](OS(O)(=O)=O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CCCC(CO)C)C)CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
486.04
Topological Polar Surface Area
83.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
8.01
Molar Refractivity
131.79
Admin
Created at
-
Updated at
17th Sep 2024