DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:58 UTC
Update Date	2025-03-25 00:54:42 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02208041
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₀N₂O₆
Molecular Mass	336.1321
SMILES	CC(C)CC(N=C(CC(=O)c1cccc(O)c1N)C(=O)O)C(=O)O
InChI Key	LFQBJKVMGXNPEM-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	leucine 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 dicarboxylic acids and derivatives gamma-keto acids and derivatives hydrocarbon derivatives organic oxides organopnictogen compounds primary amines propargyl-type 1,3-dipolar organic compounds secondary ketimines vinylogous amides
Substituents	ketimine monocyclic benzene moiety carbonyl group carboxylic acid aryl alkyl ketone amino acid imine benzoyl 1-hydroxy-2-unsubstituted benzenoid propargyl-type 1,3-dipolar organic compound ketone secondary ketimine organic oxide leucine or derivatives 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 dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary amine organic nitrogen compound amine alkyl-phenylketone organooxygen compound aryl ketone

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