Estrone-O-β-D-Glucuronide - ≥95% , CAS No.2479-90-5

CAS: 2479-90-5 Cat. No.: E1069371 Formula: C₂₄H₃₀O₈ Molecular Weight: 446.49

GRADE & PURITY ≥95%

Synonyms

Estrone 3-glucuronide | Estrone glucuronide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Estrone 3-glucuronide is a dominant urinary metabolite of Estradiol (HY-B0141) and urinary marker for female fertile window prediction. Estrone 3-glucuronide can be used in combination with luteinizing hormone in ovulation prediction kits

Specifications

Synonyms

Estrone 3-glucuronide | Estrone glucuronide

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
• InChIKey: FJAZVHYPASAQKM-JBAURARKSA-N
• INCHI: 1S/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
• Molecular Weight: 446.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid glucuronide conjugates
• Alternative Parents: 17-oxosteroids 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 Ketones Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Steroid-glucuronide-skeleton - Estrane-skeleton - 17-oxosteroid - Oxosteroid - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Phenanthrene - Glucuronic acid or derivatives - Alkyl glycoside - Glycosyl compound - O-glycosyl compound - Tetralin - Beta-hydroxy acid - Pyran - Fatty acyl - Oxane - Benzenoid - Monosaccharide - Hydroxy acid - Ketone - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Carboxylic acid derivative - Carboxylic acid - Acetal - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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: Glucuronides

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

Chemical and Physical Properties

• Molecular Weight: 446.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 446.194 Da
• Monoisotopic Mass: 446.194 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1