DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:20 UTC
Update Date	2025-03-25 00:54:28 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02206569
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₁N₃O₆
Molecular Mass	375.143
SMILES	O=C(O)C(Cc1c[nH]c2ccccc12)NCC(=O)N1CC(O)CC1C(=O)O
InChI Key	USFXUDXEBJZGQO-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 acids azacyclic compounds benzenoids carbonyl compounds carboxylic acids dialkylamines dicarboxylic acids and derivatives heteroaromatic compounds hydrocarbon derivatives indoles n-acyl-alpha amino acids n-acylpyrrolidines organic oxides organopnictogen compounds proline and derivatives pyrroles pyrrolidine carboxylic acids secondary alcohols tertiary carboxylic acid amides
Substituents	carbonyl group carboxylic acid amino acid or derivatives amino acid indole n-acylpyrrolidine alpha-amino acid or derivatives organic oxide aromatic heteropolycyclic compound pyrrolidine carboxylic acid tertiary carboxylic acid amide organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alcohol secondary aliphatic amine alpha-amino acid amide azacycle n-acyl-alpha-amino acid heteroaromatic compound indole or derivatives secondary amine carboxamide group alpha-dipeptide pyrrolidine carboxylic acid or derivatives organic oxygen compound pyrrole secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid organic nitrogen compound organooxygen compound amine

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