Structure Database (LMSD)

OH O O S O O HO S O O H H H
Common Name
17-Beta-Estradiol-3,17-beta-sulfate
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3,17-disulfate
Synonyms
LM ID
LMST05020041
Formula
C18H24O8S2
Exact Mass
Calculate m/z
432.091264
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]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
VPLAJGAMHNQZIY-ZBRFXRBCSA-N
InChi (Click to copy)
InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
SMILES (Click to copy)
C1=C2C(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@@H]2OS(O)(=O)=O)=CC(OS(=O)(=O)O)=C1

References

Other Databases

HMDB ID
HMDB0041620
CHEBI ID
184771
PubChem CID
66430
GuidePharm ID
8802

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 359.04
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 5.70
Molar Refractivity 99.98

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Created at
-
Updated at
25th Oct 2021