DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:39:58 UTC
Update Date	2025-03-25 00:46:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02155777
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈N₃O₅+
Molecular Mass	296.1241
SMILES	C[N+](C)(C)C(CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI Key	VFWNCEGKQFBPLC-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	aspartic acid and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amines anilides carbonyl compounds carboxylic acids fatty amides hydrocarbon derivatives monocarboxylic acids and derivatives n-arylamides nitroaromatic compounds nitrobenzenes organic cations organic oxides organic oxoanionic compounds organic oxoazanium compounds organic salts organopnictogen compounds secondary carboxylic acid amides tetraalkylammonium salts
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide n-arylamide organic nitro compound organic oxide c-nitro compound organonitrogen compound alpha-amino acid organopnictogen compound organic cation organic oxoazanium organic salt nitrobenzene nitroaromatic compound alpha-amino acid amide tetraalkylammonium salt quaternary ammonium salt carboxamide group aromatic homomonocyclic compound anilide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound aspartic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound amine organooxygen compound organic hyponitrite

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