Structure Database (LMSD)

Common Name
17alpha-estradiol 3-glucosiduronic acid
Systematic Name
17α-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms
  • 17alpha-estradiol 3-glucuronide
  • Estradiol-17alpha 3-D-glucuronoside
  • estradiol-17alpha 3-D-glucuronoside
LM ID
LMST05010026
Status
Active
Exact Mass
Calculate m/z
448.20972
Formula
Abbrev


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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)
MUOHJTRCBBDUOW-FNUZHIFDSA-N
InChi (Click to copy)
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)[C@@]2(C)CC[C@]3([H])C4C=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=4CC[C@@]3([H])[C@@]21[H]

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 410.82
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.89
Molar Refractivity 115.08

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Created at
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Updated at
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