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
Formula
Exact Mass
Calculate m/z
448.209721
Sum Composition
Status
Curated
3D model of 17-beta-estradiol glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Oestrogen conjugates of human late-pregnancy urine.,
Biochem J, 1967
Biochem J, 1967
Pubmed ID:
6035527
DOI:
10.1042/bj1040083
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
Other Databases
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
Admin
Created at
-
Updated at
19th Feb 2024