Structure Database (LMSD)

Common Name
estrone 3-sulfate
Systematic Name
17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
Synonyms
  • 3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfate
  • Estrone 3-sulfate
  • estrone 3-sulfate
  • estrone hydrogen sulfate
  • estrone sulfate
LM ID
LMST02010043
Status
Active
Exact Mass
Calculate m/z
350.118797
Formula
C18H22O5S
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
JKKFKPJIXZFSSB-CBZIJGRNSA-N
InChi (Click to copy)
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
SMILES (Click to copy)
C1CC(=O)[C@@]2(C)CC[C@]3([H])C4C=CC(OS(O)(=O)=O)=CC=4CC[C@@]3([H])[C@@]21[H]

References

Other Databases

Wikipedia
estrone_3-sulfate
KEGG ID
C02538
HMDB ID
HMDB0001425
CHEBI ID
17474
PubChem CID
3001028
Cayman ID
36989

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 311.52
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.54
Molar Refractivity 88.15

Reactions

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Reactions graph legend

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Created at
-
Updated at
9th Jun 2022