Structure Database (LMSD)

OH O HO O O S OH O O H H H
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
Formula
C21H30O8S
Exact Mass
Calculate m/z
442.166142
Sum Composition
ST 21:3;O5;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)
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
C02822
HMDB ID
HMDB0062779
CHEBI ID
16473
PubChem CID
102172

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

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Created at
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Updated at
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