Chorismic acid - ≥80% , CAS No.617-12-9

CAS: 617-12-9 Cat. No.: C329442 Formule: C₁₀H₁₀O₆ Poids moléculaire: 226.18 Numéro CE: 636-403-9

GRADE & PURITY ≥80%

Synonyms

(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | GI1BLY82Y1 | chorismic acid | (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | chorismate | Chorismic acid from Enterobacter aerogenes

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Chorismic acid is a metabolite generally used in the study of chorismate-prephenate rearrangement and to synthesize chorismate derivatives. Intermediate in the biosynthesis of aromatic amino acids via the shikimate pathway.

Specifications

Synonymes

(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | GI1BLY82Y1 | chorismic acid | (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | chorismate | Chorismic acid from Enterobacter aerogenes

Spécifications et pureté

≥80%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥80%

Noms et identifiants

• Pubchem Sid: 504752250
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752250
• Sourires canoniques: C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
• IUPAC Name: (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
• InChIKey: WTFXTQVDAKGDEY-HTQZYQBOSA-N
• INCHI: 1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
• Isomères SMILES: C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
• WGK Allemagne: 3
• Poids moléculaire: 226.18
• Reaxy-Rn: 2217365
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2217365&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Secondary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

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

Propriétés chimiques et physiques

• Poids moléculaire: 226.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 226.048 Da
• Monoisotopic Mass: 226.048 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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