DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:11:07 UTC
Update Date	2025-03-21 18:31:59 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00088657
Frequency	31.9
Structure
Chemical Formula	C₁₃H₁₄N₂O₇
Molecular Mass	310.0801
SMILES	CC(=O)C(N=CC=C1C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O
InChI Key	QLWIRXQOYGTOGW-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	alpha amino acids
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	1,3-dicarbonyl compounds aldimines amino acids azacyclic compounds beta-hydroxy ketones beta-keto acids and derivatives carboxylic acids dialkylamines hydrocarbon derivatives organic oxides organopnictogen compounds propargyl-type 1,3-dipolar organic compounds tetrahydropyridines tricarboxylic acids and derivatives
Substituents	beta-hydroxy ketone carbonyl group carboxylic acid amino acid imine tricarboxylic acid or derivatives beta-keto acid propargyl-type 1,3-dipolar organic compound ketone aldimine organic oxide aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound organoheterocyclic compound secondary aliphatic amine azacycle tetrahydropyridine organic 1,3-dipolar compound secondary amine organic oxygen compound keto acid hydrocarbon derivative organic nitrogen compound 1,3-dicarbonyl compound organooxygen compound amine

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