Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,26-diol
Synonyms
LM ID
LMST04030121
Formula
C27H48O2
Exact Mass
Calculate m/z
404.36543
Sum Composition
ST 27:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
DKISDYAXCJJSLZ-RKOYIKFYSA-N
InChi (Click to copy)
InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)CO)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
187287
LIPIDBANK ID
BBA0447
PubChem CID
194473

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 443.80
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.01
Molar Refractivity 121.49

Admin

Created at
-
Updated at
-