DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:42:34 UTC
Update Date	2025-03-21 17:59:27 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00021079
Frequency	190.4
Structure
Chemical Formula	C₁₃H₁₆N₂O₇
Molecular Mass	312.0958
SMILES	NC(CC(=O)O)C(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChI Key	GXCUBHBCCLYWLU-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 1-hydroxy-4-unsubstituted benzenoids alpha amino acid amides alpha amino acids amphetamines and derivatives aspartic acid and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids 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 tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid fatty amide 1-hydroxy-2-unsubstituted benzenoid 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 1-hydroxy-4-unsubstituted benzenoid carboxamide group n-acyl-amine aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide phenylalanine or derivatives organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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