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Structure Information
Structure

Compound Identification

SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1OC

InChIKey

InChIKey=RCTSSFFIVYPOQC-TYJDENFWSA-N

Formula

C22H22ClNO6

Mass

431.87

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Phenylpropanoids and polyketides

Class

Ochratoxins and related substances

Subclass

Not available

Intermediate Tree Nodes

Not available

Direct Parent

Ochratoxins and related substances

Alternative Parents

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 - Amphetamine or derivatives - Benzopyran - Isochromane - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Methyl ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound

Description

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

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