DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:48:52 UTC
Update Date	2025-03-25 00:49:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02175885
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₀N₂O₄
Molecular Mass	256.1423
SMILES	CC=CC(=O)C(NC(=O)C(N)CC(C)C)C(=O)O
InChI Key	QWTIFUSGSUCZNY-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	dipeptides
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	1,3-dicarbonyl compounds acryloyl compounds alpha amino acid amides alpha amino acids amino fatty acids beta-hydroxy ketones beta-keto acids and derivatives branched fatty acids carboxylic acids enones hydrocarbon derivatives leucine and derivatives medium-chain keto acids and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds secondary carboxylic acid amides b'-hydroxy-alpha,beta-unsaturated ketones
Substituents	fatty acyl beta-hydroxy ketone aliphatic acyclic compound carbonyl group carboxylic acid b'-hydroxy-alpha,beta-unsaturated-ketone fatty amide alpha-amino acid or derivatives alpha,beta-unsaturated ketone beta-keto acid ketone organic oxide leucine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound n-acyl-alpha amino acid or derivatives enone alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group amino fatty acid branched fatty acid n-acyl-amine alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound keto acid hydrocarbon derivative acryloyl-group primary aliphatic amine organic nitrogen compound 1,3-dicarbonyl compound organooxygen compound medium-chain keto acid

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