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

CAS: 216971-58-3 Cat. No.: I487056 Molecular Weight: 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

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

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 488192437
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192437
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 408.451

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class 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
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: [α]20/D ：-80.0±5.0（c=0.5 in H20）
• Molecular Weight: 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