Compound Identification
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1OC
InChIKey
InChIKey=RCTSSFFIVYPOQC-TYJDENFWSA-N
Formula
C22H22ClNO6
Mass
431.87
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 Alpha amino acid esters N-acyl-alpha amino acids and derivatives 2-benzopyrans 3-halobenzoic acids and derivatives Amphetamines and derivatives Anisoles Alkyl aryl ethers Fatty acid esters Aryl chlorides Methyl esters Secondary carboxylic acid amides Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ochratoxin-skeleton - Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Amphetamine or derivatives - Benzopyran - Isochromane - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Methyl ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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