Structure Database (LMSD)

Common Name
cortisol 21-sulfate
Systematic Name
11β,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
Synonyms
  • (11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
  • 11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate
  • Cortisol 21-sulfate
  • Cortisol-21-sulfate
  • cortisol 21-sulfate
LM ID
LMST05020020
Status
Active
Exact Mass
Calculate m/z
442.166142
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)
JOVLCJDINAUYJW-VWUMJDOOSA-N
InChi (Click to copy)
InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])[C@@H](O)C[C@@]4(C)[C@@]([H])(CC[C@@]4(C(=O)COS(=O)(=O)O)O)[C@]13[H])CCC(=O)C=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 403.33
Topological Polar Surface Area 138.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.72
Molar Refractivity 106.98

Admin

Created at
-
Updated at
-