Structure Database (LMSD)

Systematic Name
16α-Hydroxyestrone 16-β-D-glucuronide
Synonyms
LM ID
LMST05010069
Status
Active
Exact Mass
Calculate m/z
462.188985
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)
JLYJQBHANCHTOW-OWYKRJLGSA-N
InChi (Click to copy)
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
SMILES (Click to copy)
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@@H]1C[C@@]2([H])[C@]3([H])CCC4C=C(O)C=CC=4[C@@]3([H])CC[C@]2(C)C1=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Glucuronidation of estrone and 16α-hydroxyestrone by human UGT enzymes: The key roles of UGT1A10 and UGT2B7.,
J Steroid Biochem Mol Biol, 2015
Pubmed ID: 26220143

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 416.97
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.42
Molar Refractivity 115.38

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Created at
31st Aug 2022
Updated at
31st Aug 2022