Compound Identification
SMILES
CC1OC(=O)C2=C(C=CC(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)=C2O)C1O
InChIKey
InChIKey=XIUVRFQULCIDMO-BHKPVTDMSA-N
Formula
C20H19NO7
Mass
385.372
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 2-benzopyrans Amphetamines and derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Secondary alcohols Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
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 - 2-benzopyran - Salicylic acid or derivatives - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxamide group - Carboxylic acid ester - Lactone - Secondary carboxylic acid amide - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen 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