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

CAS: 617-12-9 Cat. No.: C329442 Summenformel: C₁₀H₁₀O₆ Molekulargewicht: 226.18 EG-Nummer: 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

Übersicht

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

Synonyme

(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

Spezifikationen & Reinheit

≥80%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥80%

Namen und Kennungen

• Pubchem Sid: 504752250
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752250
• Kanonisches Lächeln: 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
• Isomere SMILES: C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 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
    • Klasse Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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