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
Classification
Category
Main Class
Sub Class
Reactions
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References
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]
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
GuidePharm ID
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
Admin
Created at
-
Updated at
18th Sep 2024