DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:22:35 UTC
Update Date	2025-03-25 01:01:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02252979
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₇N₃O₈
Molecular Mass	403.1016
SMILES	O=C(O)C1=CC(=CC=NC(Cc2ccccc2[N+](=O)[O-])C(=O)O)CC(C(=O)O)N1
InChI Key	RHYUPBMEVXKHGI-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	phenylalanine and derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	aldimines alpha amino acids amino acids amphetamines and derivatives azacyclic compounds carbonyl compounds carboxylic acids dialkylamines hydrocarbon derivatives nitroaromatic compounds nitrobenzenes organic oxides organic oxoanionic compounds organic oxoazanium compounds organopnictogen compounds phenylpropanoic acids propargyl-type 1,3-dipolar organic compounds tetrahydropyridines tricarboxylic acids and derivatives
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid amino acid imine allyl-type 1,3-dipolar organic compound tricarboxylic acid or derivatives organic nitro compound propargyl-type 1,3-dipolar organic compound aldimine organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound organic oxoazanium organoheterocyclic compound amphetamine or derivatives nitrobenzene nitroaromatic compound secondary aliphatic amine azacycle tetrahydropyridine organic 1,3-dipolar compound secondary amine phenylalanine or derivatives organic oxygen compound hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine organic hyponitrite

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