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Structure Information
Structure

Compound Identification

SMILES

C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C([O-])=O)C([O-])=C2C(=O)O1

InChIKey

InChIKey=RWQKHEORZBHNRI-BMIGLBTASA-L

Formula

C20H16ClNO6

Mass

401.8

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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 - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Benzopyran - Isochromane - 2-benzopyran - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenoxide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Vinylogous acid - Carboxamide group - Carboxylic acid ester - Carboxylic acid salt - Lactone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Organic anion - 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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