Structure Database (LMSD)
Systematic Name
4-methoxyestrone 3-O-(β-D-glucuronide)
Synonyms
LM ID
LMST05010071
Formula
Exact Mass
Calculate m/z
476.204635
Sum Composition
Status
Active
3D model of
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)
Specificity and regioselectivity of the conjugation of estradiol, estrone, and their catecholestrogen and methoxyestrogen metabolites by human uridine diphospho-glucuronosyltransferases expressed in endometrium.,
J Clin Endocrinol Metab, 2004
J Clin Endocrinol Metab, 2004
Pubmed ID:
15472229
String Representations
InChiKey (Click to copy)
ULHTYWWLVUWDHV-RQKNUILLSA-N
InChi (Click to copy)
InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC3C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=CC=3[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
434.27
Topological Polar Surface Area
144.82
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
2.82
Molar Refractivity
120.12
Admin
Created at
1st Sep 2022
Updated at
1st Sep 2022