Compound Identification
SMILES
[Na+].CC1CC2=C(Cl)C=C(C(=O)NC(CC3=CC=CC=C3)C([O-])=O)C(O)=C2C(=O)O1
InChIKey
InChIKey=HXNIIXUGQQXXLM-UHFFFAOYSA-M
Formula
C20H17ClNNaO6
Mass
425.8
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 Salicylic acid and derivatives 3-halobenzoic acids and derivatives Amphetamines and derivatives Halophenols Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acid salts Lactones Carboxylic acids Oxacyclic compounds Monocarboxylic acids and derivatives Organic metal halides Organochlorides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Carbonyl compounds Organic sodium salts Organic oxides
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 - Amphetamine or derivatives - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-benzopyran - Isochromane - Benzopyran - Alpha-amino acid or derivatives - 4-halophenol - Phenol - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Vinylogous acid - Lactone - Carboxylic acid salt - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Organic alkali metal salt - Organic metal halide - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - 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