Betanin , CAS No.6540685

CAS: 6540685 Cat. No.: B988544 Molecular Weight: 550.500 EC Number: EINECS231-628-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
• InChIKey: CTMLKIKAUFEMLE-FTNGGYTGSA-N
• INCHI: 1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1
• Molecular Weight: 550.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses Indolecarboxylic acids O-glycosyl compounds L-alpha-amino acids Tricarboxylic acids and derivatives Dihydropyridinecarboxylic acids and derivatives Tertiary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Oxanes Secondary alcohols Amino acids Ketimines Oxacyclic compounds Polyols Enamines Carboxylic acids Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Acetals Allylamines Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - Indolecarboxylic acid - Indolecarboxylic acid derivative - O-glycosyl compound - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Dihydropyridinecarboxylic acid derivative - Indole or derivatives - Tricarboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - 1-hydroxy-2-unsubstituted benzenoid - Dihydropyridine - Aralkylamine - Benzenoid - Hydropyridine - Oxane - Monosaccharide - Tertiary amine - Amino acid or derivatives - Secondary alcohol - Amino acid - Ketimine - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Polyol - Acetal - Organic 1,3-dipolar compound - Allylamine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Enamine - Carboxylic acid - Organic nitrogen compound - Organopnictogen compound - Alcohol - Organic oxide - Carbonyl group - Imine - Amine - Hydrocarbon derivative - Organonitrogen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• Molecular Weight: 550.500 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 550.143 Da
• Monoisotopic Mass: 550.143 Da
• Topological Polar Surface Area: 247.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1