DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:29:32 UTC
Update Date	2025-03-21 18:41:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00133039
Frequency	19.0
Structure
Chemical Formula	C₂₀H₂₁N₃O₈
Molecular Mass	431.1329
SMILES	O=C(O)CNC(=O)C1=CC(=CC=NC(Cc2ccc(O)cc2)C(=O)O)CC(C(=O)O)N1
InChI Key	YOKZUTIPBXPFBF-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	peptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acyl glycines 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 secondary carboxylic acid amides tetrahydropyridines tricarboxylic acids and derivatives tyrosine and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid or derivatives amino acid imine 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives alpha-amino acid or derivatives alpha peptide propargyl-type 1,3-dipolar organic compound aldimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives secondary aliphatic amine tyrosine or derivatives azacycle n-acyl-alpha-amino acid tetrahydropyridine organic 1,3-dipolar compound secondary amine carboxamide group n-acylglycine secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

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