Structure database (LMSD)

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LM IDLMST02010043
Common Nameestrone 3-sulfate (W)
Systematic Name17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
Synonyms3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate; Estrone 3-sulfate;
estrone 3-sulfate; estrone hydrogen sulfate; estrone sulfate; estrone sulphate
Exact Mass
350.1188 (neutral)    Calculate m/z:
FormulaC18H22O5S
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID3001028
KEGG IDC02538
HMDB IDHMDB0001425
CHEBI ID17474
InChIKeyJKKFKPJIXZFSSB-CBZIJGRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(1
8)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
SMILESC1CC(=O)[C@@]2(C)CC[C@]3([H])C4C=CC(OS(O)(=O)=O)=CC=4CC[C@@]3([H])[C@@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
311.52Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.54Molar
Refractivity
88.15