DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:18:07 UTC
Update Date	2025-03-21 18:35:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00105695
Frequency	25.5
Structure
Chemical Formula	C₁₂H₁₅N₃O₆
Molecular Mass	297.0961
SMILES	CC(N)C(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChI Key	VTTPQFPPIPZRDA-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	dipeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alanine and derivatives alpha amino acid amides alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids nitroaromatic compounds nitrobenzenes nitrophenols organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds secondary carboxylic acid amides tyrosine and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid allyl-type 1,3-dipolar organic compound 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organic nitro compound propargyl-type 1,3-dipolar organic compound organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound organic oxoazanium nitrophenol amphetamine or derivatives nitrobenzene n-acyl-alpha amino acid or derivatives nitroaromatic compound tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid organic 1,3-dipolar compound carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound alanine or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound organic hyponitrite

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