DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:19:58 UTC
Update Date	2025-03-21 18:36:21 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00110282
Frequency	24.2
Structure
Chemical Formula	C₁₈H₂₃N₃O₉
Molecular Mass	425.1434
SMILES	NC(CCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChI Key	XTBPYQQQFLLSKX-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	oligopeptides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids secondary carboxylic acid amides tricarboxylic acids and derivatives tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid glutamine or derivatives 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid tricarboxylic acid or derivatives alpha-amino acid or derivatives organic oxide organonitrogen compound alpha-amino acid organopnictogen compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide n-acyl-alpha-amino acid carboxamide group n-acyl-amine n-substituted-alpha-amino acid aromatic homomonocyclic compound secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound aspartic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine alpha-oligopeptide organic nitrogen compound organooxygen compound

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