DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:32 UTC
Update Date	2025-03-21 17:59:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00018717
Frequency	228.3
Structure
Chemical Formula	C₁₇H₂₁N₃O₅
Molecular Mass	347.1481
SMILES	NC(CCCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChI Key	JBSOVPHCEDEXEQ-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 heteropolycyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amino fatty acids azacyclic compounds benzenoids carbonyl compounds carboxylic acids delta amino acids and derivatives dicarboxylic acids and derivatives heteroaromatic compounds heterocyclic fatty acids hydrocarbon derivatives indoles medium-chain fatty acids monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds pyrroles secondary carboxylic acid amides
Substituents	fatty acyl carbonyl group carboxylic acid heterocyclic fatty acid indole fatty amide fatty acid alpha-amino acid or derivatives organic oxide aromatic heteropolycyclic compound organonitrogen compound alpha-amino acid organopnictogen compound delta amino acid or derivatives medium-chain fatty acid organoheterocyclic compound n-acyl-alpha amino acid or derivatives alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound indole or derivatives carboxamide group amino fatty acid n-acyl-amine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound pyrrole dicarboxylic acid or derivatives hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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