DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:42:26 UTC
Update Date	2025-03-25 00:47:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02161160
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₂N₂O₆
Molecular Mass	398.1478
SMILES	NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)C=Cc1ccc(O)cc1)C(=O)O
InChI Key	ZJPBOUIXFKNUCL-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	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids acryloyl compounds alpha amino acid amides alpha amino acids amino fatty acids amphetamines and derivatives benzene and substituted derivatives carbocyclic fatty acids carboxylic acids enones fatty amides gamma-keto acids and derivatives hydrocarbon derivatives hydroxy fatty acids hydroxycinnamic acids ketones medium-chain keto acids and derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides tyrosine and derivatives
Substituents	fatty acyl carbocyclic fatty acid monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives alpha,beta-unsaturated ketone hydroxycinnamic acid or derivatives ketone cinnamic acid or derivatives organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid amphetamine or derivatives n-acyl-alpha amino acid or derivatives enone tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group amino fatty acid hydroxycinnamic acid gamma-keto acid aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound keto acid phenol hydrocarbon derivative benzenoid acryloyl-group primary aliphatic amine organic nitrogen compound organooxygen compound medium-chain keto acid

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