DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:37:11 UTC
Update Date	2025-03-25 00:45:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02149197
Frequency	0.5
Structure
Chemical Formula	C₁₄H₁₄N₂O₈
Molecular Mass	338.075
SMILES	Nc1c(O)cccc1C(=O)CC(=NC(CC(=O)O)C(=O)O)C(=O)O
InChI Key	WEYQRDZMBSKNQL-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 butyrophenones carboxylic acids gamma-keto acids and derivatives hydrocarbon derivatives organic oxides organopnictogen compounds primary amines propargyl-type 1,3-dipolar organic compounds secondary ketimines tricarboxylic acids and derivatives vinylogous amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone amino acid imine benzoyl 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives propargyl-type 1,3-dipolar organic compound ketone secondary ketimine organic oxide organonitrogen compound alpha-amino acid organopnictogen compound vinylogous amide organic 1,3-dipolar compound 1-hydroxy-4-unsubstituted benzenoid phenylketone gamma-keto acid butyrophenone aromatic homomonocyclic compound organic oxygen compound keto acid aspartic acid or derivatives phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound aryl ketone

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