Compound Identification
SMILES
COC1=C2C(=O)O[C@H](C)CC2=C(Cl)C=C1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
InChIKey
InChIKey=NUQZWULNQHTPIL-BZNIZROVSA-N
Formula
C21H20ClNO6
Mass
417.84
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 Anisoles Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Organic oxides Organochlorides Hydrocarbon derivatives Organonitrogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ochratoxin-skeleton - 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 - Benzopyran - Isochromane - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-benzopyran - Phenol ether - Anisole - Alkyl aryl ether - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen 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