Structure Database (LMSD)

OH H HO H H H OH OH OH H H
Common Name
27-Nor-cholestane-pentol
Systematic Name
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol
Synonyms
LM ID
LMST01010213
Formula
C26H46O5
Exact Mass
Calculate m/z
438.334525
Sum Composition
ST 26:0;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
UBCPEZWGUOSYHO-JAPSQKQGSA-N
InChi (Click to copy)
InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(O)C(O)C)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID
HMDB0002126
CHEBI ID
166805
PubChem CID
21252278

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 452.87
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.54
Molar Refractivity 122.65

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Created at
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Updated at
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