DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:49:56 UTC
Update Date	2025-03-21 18:02:30 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00038405
Frequency	91.1
Structure
Chemical Formula	C₁₄H₁₇N₃O₈
Molecular Mass	355.1016
SMILES	NC(CCC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)C(=O)O
InChI Key	JSQLNRASFCNKRY-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 alpha amino acids amphetamines and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines 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	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid allyl-type 1,3-dipolar organic compound fatty amide 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 n-acyl-alpha-amino acid organic 1,3-dipolar compound carboxamide group n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound organic hyponitrite

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