Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
474.265127
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
CHEBI ID
PubChem CID

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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