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Structure Information
Structure

Compound Identification

SMILES

CC1OC(=O)C2=C(C=CC(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)=C2O)C1O

InChIKey

InChIKey=XIUVRFQULCIDMO-BHKPVTDMSA-N

Formula

C20H19NO7

Mass

385.372

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