Structure Database (LMSD)

Common Name
17-beta-estradiol glucuronide
Systematic Name
3-hydroxyestra-1,3,5(10)-trien-17β-yl β-D-glucopyranosiduronic acid
Synonyms
  • 7beta-estradiol 17-glucosiduronic acid
  • 17beta-Estradiol 17-(beta-D-glucuronide)
  • Estradiol-17beta-glucuronide
  • Glucuronosylestradiol
LM ID
LMST05050028
Status
Active
Exact Mass
Calculate m/z
448.20972
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)
MTKNDAQYHASLID-QXYWQCSFSA-N
InChi (Click to copy)
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)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)
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C=C(C=CC=4[C@@]3([H])CC[C@@]21C)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Oestrogen conjugates of human late-pregnancy urine.,
Biochem J, 1967
Pubmed ID: 6035527

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 3.24
Molar Refractivity 114.99

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Created at
-
Updated at
2nd Aug 2021