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
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
Tyrosine and derivatives Phenylalanine and derivatives N-acyl-alpha amino acids Phenylpropanoic acids Salicylic acid and derivatives 2-benzopyrans 3-halobenzoic acids and derivatives Amphetamines and derivatives Halophenols 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organochlorides
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