Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,24,25-triol
Synonyms
LM ID
LMST04030118
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)
DEZLYZBLMUAYLV-AYFKJPLJSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(O)(C)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
187046
LIPIDBANK ID
BBA0444
PubChem CID
5284275

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 452.59
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.41
Molar Refractivity 123.46

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Created at
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Updated at
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