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-POGJTHQKSA-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 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Dicarboxylic acids and derivatives Vinylogous acids Secondary carboxylic acid amides Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ochratoxin-skeleton - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-benzopyran - Isochromane - Benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Dicarboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Aryl halide - Vinylogous acid - Lactone - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen 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
Not available