Structure Database (LMSD)

Common Name
Estradiol-17beta 3-sulfate
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3-sulfate
Synonyms
LM ID
LMST05020005
Status
Active
Exact Mass
Calculate m/z
352.134447
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N
InChi (Click to copy)
InChI=1S/C18H24O5S/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/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)OS(=O)(=O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 314.16
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.62
Molar Refractivity 89.66

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Created at
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Updated at
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