DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:25:11 UTC
Update Date	2025-03-21 18:38:49 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00122777
Frequency	21.0
Structure
Chemical Formula	C₁₃H₁₄N₂O₇
Molecular Mass	310.0801
SMILES	Nc1c(O)cccc1C(=O)CC(=O)NC(CC(=O)O)C(=O)O
InChI Key	TYKAULJALPLTMX-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 1-hydroxy-4-unsubstituted benzenoids alkyl-phenylketones alpha amino acids amino acids aryl alkyl ketones benzoyl derivatives carboxylic acids dicarboxylic acids and derivatives fatty amides hydrocarbon derivatives n-acyl-alpha amino acids organic oxides organopnictogen compounds primary amines secondary carboxylic acid amides vinylogous amides
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone amino acid fatty amide benzoyl 1-hydroxy-2-unsubstituted benzenoid ketone organic oxide organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives vinylogous amide n-acyl-alpha-amino acid 1-hydroxy-4-unsubstituted benzenoid carboxamide group phenylketone aromatic homomonocyclic compound secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound aryl ketone

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