Compound Identification
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=C(O)C2=C(CC(C)OC2=O)C=C1
InChIKey
InChIKey=XXAVUHHKDMGGBR-RUINGEJQSA-N
Formula
C22H23NO6
Mass
397.427
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
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
Phenylalanine and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Salicylic acid and derivatives 2-benzopyrans Amphetamines and derivatives 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Vinylogous acids Secondary carboxylic acid amides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
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