DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:12 UTC
Update Date	2025-03-25 00:53:24 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02199428
Frequency	0.5
Structure
Chemical Formula	C₉H₁₂N₃O₄+
Molecular Mass	226.0822
SMILES	NC(=O)C(N)Cc1ccc(O)c([N+](=O)O)c1
InChI Key	NJWNWOOVBOSYAB-UHFFFAOYSA-O
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 homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids and derivatives fatty amides hydrocarbon derivatives monoalkylamines nitroaromatic compounds nitrobenzenes nitrophenols organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds phenylalanine and derivatives primary carboxylic acid amides propargyl-type 1,3-dipolar organic compounds
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group allyl-type 1,3-dipolar organic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid 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 nitroaromatic compound tyrosine or derivatives organic 1,3-dipolar compound carboxamide group aromatic homomonocyclic compound phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound organic hyponitrite

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