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Structure Information
Structure

Compound Identification

SMILES

CC1CC2=C(Cl)C=C(C(=O)N[C@H](CC3=CC=C(O)C=C3)C(O)=O)C(O)=C2C(=O)O1

InChIKey

InChIKey=NMPHXGOYUUBGIK-NZDRZINCSA-N

Formula

C20H18ClNO7

Mass

419.81

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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 - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Amphetamine or derivatives - Benzopyran - Isochromane - 2-benzopyran - Halobenzoic acid or derivatives - 4-halophenol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxylic acid ester - Carboxamide group - Lactone - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Hydrocarbon derivative - 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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