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
Formula
Exact Mass
Calculate m/z
350.118797
Sum Composition
Status
Active
3D model of estrone 3-sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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 are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Admin
Created at
-
Updated at
21st Mar 2024