DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:55:15 UTC
Update Date	2025-03-21 18:04:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00051062
Frequency	64.1
Structure
Chemical Formula	C₁₈H₁₈N₂O₉
Molecular Mass	406.1012
SMILES	O=C(O)C1=CC(=CC=NC(Cc2cc(O)c(O)c(O)c2)C(=O)O)CC(C(=O)O)N1
InChI Key	JITYGKAJJHNYCW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	tyrosine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids aldimines alpha amino acids amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dialkylamines hydrocarbon derivatives organic oxides organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds pyrogallols and derivatives tetrahydropyridines tricarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid imine 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives secondary aliphatic amine pyrogallol derivative tyrosine or derivatives azacycle benzenetriol tetrahydropyridine organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid secondary amine phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

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