Estriol 3-glucuronide

Base Information

• Chemical Name: Estriol 3-glucuronide
• CAS No.: 2479-91-6
• Molecular Formula: C24H32 O9
• Molecular Weight: 464.513
• DSSTox Substance ID: DTXSID60947700
• Nikkaji Number: J901.482I
• Wikipedia: Estriol_3-glucuronide
• Wikidata: Q27120636
• Metabolomics Workbench ID: 36914
• ChEMBL ID: CHEMBL1236070
• Mol file: 2479-91-6.mol

Synonyms:estriol 3-glucuronide;estriol 3-glucuronide, (16alpha,17alpha)-isomer;estriol 3-glucuronide, (16beta,17beta)-isomer;estriol 3-glucuronide, monosodium salt;estriol 3-glucuronide, monosodium salt, 2,4,17-(2)H-labeled

Chemical Property of Estriol 3-glucuronide

Chemical Property:

• Vapor Pressure: 6.79E-22mmHg at 25°C
• Boiling Point: 722.3°C at 760 mmHg
• Flash Point: 247.7°C
• PSA: 156.91000
• Density: 1.489g/cm³
• LogP: 0.14540
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 464.20463259
• Heavy Atom Count: 33
• Complexity: 747

Purity/Quality:

Analysis control,HPLC≥98% ^*data from raw suppliers

Estriol3-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

Technology Process of Estriol 3-glucuronide

There total 6 articles about Estriol 3-glucuronide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Uridine diphospho-D-glucuronic acid triammonium salt (63700-19-6) + Estriol (50-27-1,300853-07-0) → Estriol O3-glucuronide (2479-91-6) + estriol-16α-D-glucoronide (1852-50-2)

Guidance literature:

With magnesium chloride; In aq. phosphate buffer; dimethyl sulfoxide; at 37 ℃; pH=7.4; regioselective reaction; Enzymatic reaction;

DOI:10.1124/dmd.112.049072

Reference yield:

Uridine diphospho-D-glucuronic acid triammonium salt (63700-19-6) + Estriol (50-27-1,300853-07-0) → Estriol O3-glucuronide (2479-91-6) + 3,16α-dihydroxy-1,3,5(10)-estratrien-17β-yl-β-D-glucopyranosiduronic acid (7219-89-8) + estriol-16α-D-glucoronide (1852-50-2)

Guidance literature:

With magnesium chloride; In aq. phosphate buffer; dimethyl sulfoxide; at 37 ℃; pH=7.4; regioselective reaction; Enzymatic reaction;

DOI:10.1124/dmd.112.049072

Reference yield:

Uridine diphospho-D-glucuronic acid triammonium salt (63700-19-6) + Estriol (50-27-1,300853-07-0) → Estriol O3-glucuronide (2479-91-6)

Guidance literature:

With magnesium chloride; In aq. phosphate buffer; dimethyl sulfoxide; at 37 ℃; pH=7.4; Reagent/catalyst; regioselective reaction; Enzymatic reaction;

DOI:10.1124/dmd.112.049072

upstream raw materials:

Uridine diphospho-D-glucuronic acid triammonium salt

Estriol

Downstream raw materials:

D-glucuronic acid

Estriol

Refernces

• 1、 Nambara,Numazawa. "Studies on metabolism of 3-deoxysteroids. 8. Isolation and characterization of conjugated metabolites of 3-deoxyestrone.". . p. 990 - 994. Retrieved 2007/10/11.