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-L
Formula
C20H16ClNO6
Mass
401.8
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 2-benzopyrans 3-halobenzoic acids and derivatives Amphetamines and derivatives Phenoxides Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acid salts Lactones Carboxylic acids Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organochlorides Organic oxides Organic anions
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 - Benzopyran - Isochromane - 2-benzopyran - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenoxide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Vinylogous acid - Carboxamide group - Carboxylic acid ester - Carboxylic acid salt - Lactone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Organic anion - 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