Structure Database (LMSD)
Common Name
2-Methoxy-estradiol-17beta 3-glucuronide
Systematic Name
2-methoxy-estra-1,3,5(10)-triene-3,17β-diol 3-D-glucuronide
Synonyms
LM ID
LMST05010009
Formula
Exact Mass
Calculate m/z
478.220285
Sum Composition
Status
Active
3D model of 2-Methoxy-estradiol-17beta 3-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
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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.
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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)
LLCPFVIBUZJITJ-GVEMAFOVSA-N
InChi (Click to copy)
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
SMILES (Click to copy)
[C@]12([C@]([H])(CC[C@]3(C)[C@H](CC[C@@]13[H])O)C1C=C(OC)C(O[C@H]3[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O3)O)=CC=1CC2)[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
436.91
Topological Polar Surface Area
147.98
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
2.90
Molar Refractivity
121.64
Admin
Created at
-
Updated at
23rd Nov 2021