DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:16:07 UTC
Update Date	2025-03-25 00:59:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02238109
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₄N₂O₈
Molecular Mass	326.075
SMILES	O=C(O)CC(NC(=O)CCc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChI Key	IOVHDWCWZNTUPY-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	aspartic acid and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids carbonyl compounds carboxylic acids dicarboxylic acids and derivatives fatty amides hydrocarbon derivatives n-acyl-alpha amino acids nitroaromatic compounds nitrobenzenes nitrophenols organic oxides organic oxoanionic compounds organic oxoazanium compounds organonitrogen compounds organopnictogen compounds propargyl-type 1,3-dipolar organic compounds secondary carboxylic acid amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid 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 nitrobenzene n-acyl-alpha amino acid or derivatives nitroaromatic compound n-acyl-alpha-amino acid organic 1,3-dipolar compound carboxamide group aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound organic hyponitrite

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