Indoxyl β-D-glucuronide cyclohexylammonium salt - ≥98% , CAS No.216971-58-3

CAS: 216971-58-3 Cat. No.: I487056 Peso molecular: 408.451 PubChem CID: 2733784

GRADE & PURITY ≥98%

Synonyms

INDOXYLBETA-D-GLUCURONIDECYCLOHEXYLAMMONIUMSALT | Indoxyl beta-D-glucuronide cha salt, ibdg | Indoxyl beta-D-glucuronide CHA salt | cyclohexanamine (2S,3S,4S,5R,6S)-6-(1H-indol-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate | Indoxyl-beta-d-gl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

INDOXYLBETA-D-GLUCURONIDECYCLOHEXYLAMMONIUMSALT | Indoxyl beta-D-glucuronide cha salt, ibdg | Indoxyl beta-D-glucuronide CHA salt | cyclohexanamine (2S, 3S, 4S, 5R, 6S)-6-(1H-indol-3-yloxy)-3, 4, 5-trihydroxytetrahydro-2H-pyran-2-carboxylate | Indoxyl-beta-d-gl

Especificaciones y pureza

≥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.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488192437
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192437
• Sonrisas canónicas: C1CCC(CC1)N.C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
• IUPAC Name: cyclohexanamine;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid
• InChIKey: YGIPNZMTCTUCAX-CYRSAHDMSA-N
• INCHI: 1S/C14H15NO7.C6H13N/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8;7-6-4-2-1-3-5-6/h1-5,9-12,14-18H,(H,19,20);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
• Isómeros SMILES: C1CCC(CC1)N.C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
• PubChem CID: 2733784
• Peso molecular: 408.451

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: O-glycosyl compounds Indoles Beta hydroxy acids and derivatives Cyclohexylamines Substituted pyrroles Pyrans Benzenoids Oxanes Monosaccharides Heteroaromatic compounds Secondary alcohols Acetals Azacyclic compounds Polyols Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Monoalkylamines
• Molecular Framework: Not available
• Substituents: 1-o-glucuronide - O-glucuronide - Glycosyl compound - O-glycosyl compound - Indole - Indole or derivatives - Beta-hydroxy acid - Cyclohexylamine - Hydroxy acid - Benzenoid - Substituted pyrrole - Monosaccharide - Pyran - Oxane - Heteroaromatic compound - Pyrrole - Secondary alcohol - Polyol - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Acetal - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Alcohol - Carbonyl group - Organic oxide - Amine - Primary amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• 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

• Sensibilidad: Moisture sensitive
• Rotación específica [α]: [α]20/D ：-80.0±5.0（c=0.5 in H20）
• Peso molecular: 408.400 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 408.19 Da
• Monoisotopic Mass: 408.19 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3