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Structure Information
Structure

Compound Identification

SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=C(O)C2=C(C[C@@H](C)OC2=O)C=C1

InChIKey

InChIKey=XXAVUHHKDMGGBR-DYVFJYSZSA-N

Formula

C22H23NO6

Mass

397.427

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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 - 2-benzopyran - Salicylic acid or derivatives - 1-hydroxy-4-unsubstituted benzenoid - Fatty acid ester - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Vinylogous acid - Carboxylic acid ester - Carboxamide group - Lactone - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organonitrogen 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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