Compound Identification
SMILES
C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
InChIKey
InChIKey=RWQKHEORZBHNRI-BMIGLBTASA-N
Formula
C20H18ClNO6
Mass
403.82
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 N-acyl-alpha amino acids Phenylpropanoic acids Salicylic acid and derivatives 2-benzopyrans Amphetamines and derivatives Aryl chlorides Dicarboxylic acids and derivatives Vinylogous acids Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Carboxylic acids Organopnictogen compounds Organochlorides Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ochratoxin-skeleton - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Salicylic acid or derivatives - 2-benzopyran - Isochromane - Benzopyran - Aryl halide - Benzenoid - Aryl chloride - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Vinylogous acid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Lactone - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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
CHEBI:7719 :
monocarboxylic acid amide - organochlorine compound - phenylalanine derivative - N-acyl-L-phenylalanine - isochromanes
KEGG (C09955) :
Mycotoxins