Structure Database (LMSD)

H H H H H O O O S OH HO OH OH
Common Name
3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate
Systematic Name
3α,7α,12α-trihydroxy-5α-cholan-24-yl hydrogen sulfate
Synonyms
  • 5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate
  • Petromyzonol 24-sulfate
LM ID
LMST05020018
Formula
C24H42O7S
Exact Mass
Calculate m/z
474.265127
Sum Composition
ST 24:0;O4;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
BKZKSSHAWFCVDU-JLIFGLSWSA-N
InChi (Click to copy)
InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@]2(C)[C@@]([H])([C@H](C)CCCOS(O)(=O)=O)CC[C@@]32[H])C[C@H](O)C1

References

Other Databases

KEGG ID
C16259
CHEBI ID
50109
PubChem CID
5200193

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.36
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.58
Molar Refractivity 121.83

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Created at
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Updated at
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