Ochratoxin α - Moligand™,≥98% , CAS No.19165-63-0

CAS: 19165-63-0 Cat. No.: O1322120 Molecular Weight: 256.64 PubChem CID: 107911

GRADE & PURITY Moligand™, ≥98%

Synonyms

Ochratoxin alpha

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Ochratoxin α is a less toxic photolytic and thermal degradation product of Ochratoxin A.

Specifications

Synonyms

Ochratoxin alpha

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl
• IUPAC Name: (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
• InChIKey: OSFWJKYWJMZKSM-SCSAIBSYSA-N
• INCHI: 1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1
• Isomeric SMILES: C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl
• PubChem CID: 107911
• Molecular Weight: 256.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Salicylic acid and derivatives 2-benzopyrans Dicarboxylic acids and derivatives Aryl chlorides Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzopyran - Isochromane - 2-benzopyran - Salicylic acid or derivatives - Hydroxybenzoic acid - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carboxylic acid - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 256.640 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 256.014 Da
• Monoisotopic Mass: 256.014 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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