DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:21:16 UTC
Update Date	2025-03-25 01:01:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02250012
Frequency	0.5
Structure
Chemical Formula	C₁₇H₂₈N₃O₄+
Molecular Mass	338.2074
SMILES	C[N+](C)(C)C(Cc1ccc(O)cc1)C(=O)NC(CCCN)C(=O)O
InChI Key	KIMWMRYZGPSPIQ-UHFFFAOYSA-O
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 alpha amino acid amides alpha amino acids amines amphetamines and derivatives benzene and substituted derivatives carbonyl compounds carboxylic acids fatty amides hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic cations organic oxides organic salts organopnictogen compounds phenylalanine and derivatives secondary carboxylic acid amides tetraalkylammonium salts tyrosine and derivatives
Substituents	fatty acyl monocyclic benzene moiety carbonyl group carboxylic acid fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organic salt amphetamine or derivatives n-acyl-alpha amino acid or derivatives tyrosine or derivatives alpha-amino acid amide tetraalkylammonium salt n-acyl-alpha-amino acid quaternary ammonium salt carboxamide group aromatic homomonocyclic compound alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound amine organooxygen compound

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