DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:58:32 UTC
Update Date	2025-03-25 00:53:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02197849
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₉N₃O₆
Molecular Mass	419.2056
SMILES	CC(C)CC(NC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O
InChI Key	XRXIYFGBMLOENZ-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 heteromonocyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amphetamines and derivatives azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives hydrocarbon derivatives leucine and derivatives n-acyl-alpha amino acids n-carbamoyl-alpha amino acids organic carbonic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds phenylalanine and derivatives phenylpropanoic acids proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid aromatic heteromonocyclic compound 3-phenylpropanoic-acid alpha-amino acid or derivatives organic oxide n-carbamoyl-alpha-amino acid or derivatives leucine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound amphetamine or derivatives n-acyl-alpha amino acid or derivatives proline or derivatives carbonic acid derivative alpha-amino acid amide azacycle n-acyl-alpha-amino acid n-carbamoyl-alpha-amino acid carboxamide group alpha-dipeptide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound pyrrolidine-2-carboxamide organooxygen compound pyrrolidine-1-carboxamide

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