DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:46:51 UTC
Update Date	2025-03-25 00:48:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02171248
Frequency	0.5
Structure
Chemical Formula	C₁₂H₁₃N₃O₆
Molecular Mass	295.0804
SMILES	CC(=O)NC(CC(=O)c1cc([N+](=O)[O-])ccc1N)C(=O)O
InChI Key	JLPPGNFHCJDHLQ-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	n-acyl-alpha amino acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	acetamides alkyl-phenylketones alpha amino acids amino acids aryl alkyl ketones benzoyl derivatives butyrophenones carboxylic acids gamma-keto acids and derivatives hydrocarbon derivatives monocarboxylic acids and derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds primary amines propargyl-type 1,3-dipolar organic compounds secondary carboxylic acid amides vinylogous amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone amino acid allyl-type 1,3-dipolar organic compound benzoyl organic nitro compound propargyl-type 1,3-dipolar organic compound ketone organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound organic oxoazanium acetamide nitrobenzene nitroaromatic compound vinylogous amide n-acyl-alpha-amino acid organic 1,3-dipolar compound carboxamide group phenylketone gamma-keto acid butyrophenone aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound keto acid hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound organic hyponitrite aryl ketone

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