Structure Database (LMSD)
Systematic Name
5β-Cholestane-3α,7α,12α,24,25,26-hexol
Synonyms
LM ID
LMST04030030
Formula
Exact Mass
Calculate m/z
468.34509
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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)
BUVRTWKYVCCTJS-XZDMGHEHSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22?,23+,24+,25+,26?,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(O)(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
478.96
Topological Polar Surface Area
121.38
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
6
logP
4.19
Molar Refractivity
129.17
Admin
Created at
-
Updated at
-