β-Estradiol 3-(β-D-glucuronide) sodium salt - Moligand™,≥98% , CAS No.14982-12-8

CAS: 14982-12-8 Cat. No.: E337920 Peso molecular: 470.49 Número EC: 633-965-7 PubChem CID: 16219308

GRADE & PURITY Moligand™, ≥98%

Synonyms

beta -Estradiol 3-( beta -D-glucuronide) sodium salt | PUBCHEM_16219308 | beta-Estradiol 3-(beta-D-glucuronide) sodium salt | 3,17beta-Dihydroxy-1,3,5(10)-estratriene 3-glucuronide | 1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-GLUCURONIDE SODIUM SALT | DTXSID00

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

β-Estradiol 3-(β-D-glucuronide) sodium salt has been used in estrogen administration. It has also been used to determine the amount of two types of glucuronidated estradiols such as estradiol-3- α glucuronide and estradiol-17- β glucuronide.

Estradiol 3-(β-D-Glucuronide) sodium is the glucuronic acid derivative of estradiol. Estradiol 3-(β-D-Glucuronide) sodium is radiolabeled for use in tumor imaging and biodistribution studies.

Specifications

Sinónimos

beta -Estradiol 3-( beta -D-glucuronide) sodium salt | PUBCHEM_16219308 | beta-Estradiol 3-(beta-D-glucuronide) sodium salt | 3, 17beta-Dihydroxy-1, 3, 5(10)-estratriene 3-glucuronide | 1, 3, 5[10]-ESTRATRIENE-3, 17BETA-DIOL 3-GLUCURONIDE SODIUM SALT | DTXSID00

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504768393
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768393
• Sonrisas canónicas: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O.[Na]
• InChIKey: QAAKKUWGHXAGFU-UHFFFAOYSA-N
• INCHI: 1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)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)
• Isómeros SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O.[Na]
• PubChem CID: 16219308
• Peso molecular: 470.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid glucuronide conjugates
• Alternative Parents: 17-hydroxysteroids Estrane steroids Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides O-glucuronides Phenanthrenes and derivatives Alkyl glycosides O-glycosyl compounds Tetralins Beta hydroxy acids and derivatives Oxanes Monosaccharides Pyrans Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Polyols Organic alkali metal salts Monocarboxylic acids and derivatives Acetals Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Steroid-glucuronide-skeleton - Estrane-skeleton - Hydroxysteroid - 17-hydroxysteroid - Phenolic glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - 1-o-glucuronide - O-glucuronide - Phenanthrene - Glucuronic acid or derivatives - Alkyl glycoside - Glycosyl compound - O-glycosyl compound - Tetralin - Beta-hydroxy acid - Pyran - Benzenoid - Oxane - Hydroxy acid - Monosaccharide - Fatty acyl - Cyclic alcohol - Secondary alcohol - Polyol - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic alkali metal salt - Acetal - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic salt - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: DMF: 10 mg/ml；DMSO: 20 mg/ml；DMSO:PBS (pH 7.2) (1:1): 0.5 mg/ml
• Peso molecular: 471.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 471.199 Da
• Monoisotopic Mass: 471.199 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 716.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Referencias

1. Yi Rong, Nanxi Li, Xuan Qiao, Lei Yang, Peng Han, Zhiyun Meng, Hui Gan, Zhuona Wu, Xiaoxia Zhu, Yunbo Sun, Shuchen Liu, Guifang Dou, Ruolan Gu.  (2024)  Icaritin exhibits potential drug–drug interactions through the inhibition of human UDP-glucuronosyltransferase in vitro.  BIOPHARMACEUTICS & DRUG DISPOSITION,  45  (3): (149-158).  [PMID:38886878] [10.1002/bdd.2397]