Compound Identification
SMILES
OCC1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
InChIKey
InChIKey=GHTAWZGQTQGHOQ-MHTVFEQDSA-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
Phenylalanine and derivatives N-acyl-alpha amino acids Phenylpropanoic acids Salicylic acid and derivatives 3-halobenzoic acids and derivatives Amphetamines and derivatives 2-benzopyrans Halophenols Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organochlorides Primary alcohols Organonitrogen compounds 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 - Benzopyran - Salicylic acid or derivatives - 2-benzopyran - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Isochromane - 4-halophenol - Phenol - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - 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