Ochratoxin C - ≥98% , CAS No.4865-85-4

CAS: 4865-85-4 Cat. No.: O356701 Fórmula: C₂₂H₂₂ClNO₆ Peso molecular: 431.87 Número EC: 834-245-7

CALIDAD & PUREZA ≥98%

Synonyms

ethyl N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalaninate|Ochratoxin A ethyl ester|OCHRATOXIN C|ethyl (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoate|OCHRATOXIN C [HSDB]|ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninate|L-Phenylalanine, N-[(5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, ethyl ester, (R)-|L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-, ethyl ester|L-PHENYLALANINE, N-(((3R)-5-CHLORO-3,4-DIHYDRO-8-HYDROXY-3-METHYL-1-OXO-1H-2-BENZOPYRAN-7-YL)CARBONYL)-, ETHYL ESTER|OCHRATOXIN C [MI]|Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, ethyl ester, L-|Ethyl 2-([(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]amino)-3-phenylpropanoate #|ethyl ((R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochromane-7-carbonyl)-L-phenylalaninate|ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate|L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester, (R)-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product Describtion:

Ochratoxin C is the ethyl ester analog of ochratoxin A, a mycotoxin produced by A. ochraceus, A. carbonarius, and P. verrucosum that is commonly found as a food contaminant.

Especificaciones

Sinónimos

ethyl N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-phenylalaninate | Ochratoxin A ethyl ester | OCHRATOXIN C | ethyl (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]amino}-3-phenylpropanoate | OCHRATOXIN C [HSDB] | ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-ox Show more

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528775737

Sonrisas canónicas

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C3CC(OC(=O)C3=C2O)C)Cl

IUPAC Name

ethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate

InChIKey

BPZZWRPHVVDAPT-PXAZEXFGSA-N

INCHI

1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12-,17+/m1/s1

Isómeros SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl

Peso molecular

431.87

Reaxy-Rn

1302408

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1302408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Ochratoxins and related substances

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Ochratoxins and related substances
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Ochratoxins and related substances
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives 2-benzopyrans Salicylic acid and derivatives Amphetamines and derivatives Fatty acid esters Aryl chlorides Dicarboxylic acids and derivatives Vinylogous acids Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Organochlorides Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ochratoxin-skeleton - Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Isochromane - Benzopyran - Salicylic acid or derivatives - Amphetamine or derivatives - 2-benzopyran - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Dicarboxylic acid or derivatives - Aryl halide - Aryl chloride - Vinylogous acid - Carboxylic acid ester - Lactone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ochratoxins and related substances. These are a group of chemically related metabolites containing a 3,4-dihydro-3-methylisocoumarin moiety linked through a carboxyl group to L-beta-phenylalanine by a secondary amine 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 431.900 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 431.114 Da
• Monoisotopic Mass: 431.114 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 637.000
• 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