Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,26-triol
Synonyms
LM ID
LMST04030020
Formula
C27H48O3
Exact Mass
Calculate m/z
420.360345
Sum Composition
ST 27:0;O3
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)
OQIJRBFRXGIHMI-UGMUFZQESA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,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])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

KEGG ID
C05444
HMDB ID
HMDB12455
CHEBI ID
28540
LIPIDBANK ID
BBA0328
PubChem CID
3082089

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 452.59
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.27
Molar Refractivity 123.39

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Created at
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Updated at
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