DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:25 UTC
Update Date	2025-03-25 00:45:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02152093
Frequency	0.5
Structure
Chemical Formula	C₁₃H₂₁N₃O₈
Molecular Mass	347.1329
SMILES	NC(CC(=O)O)C(=O)NC(CCN1CC(O)CC1C(=O)O)C(=O)O
InChI Key	CDRUJZMKMBUNAP-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	aliphatic heteromonocyclic compounds
Alternative Parents	1,2-aminoalcohols alpha amino acid amides alpha amino acids amino acids amino fatty acids aspartic acid and derivatives azacyclic compounds carbonyl compounds carboxylic acids hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines n-acyl-alpha amino acids n-alkylpyrrolidines organic oxides organopnictogen compounds proline and derivatives pyrrolidine carboxylic acids secondary alcohols secondary carboxylic acid amides trialkylamines tricarboxylic acids and derivatives
Substituents	fatty acyl carbonyl group carboxylic acid amino acid or derivatives amino acid fatty amide tricarboxylic acid or derivatives alpha-amino acid or derivatives organic oxide pyrrolidine carboxylic acid aliphatic heteromonocyclic compound alpha-amino acid organonitrogen compound organopnictogen compound hydroxy fatty acid pyrrolidine tertiary amine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives alcohol alpha-amino acid amide azacycle n-acyl-alpha-amino acid n-alkylpyrrolidine 1,2-aminoalcohol tertiary aliphatic amine amino fatty acid carboxamide group n-acyl-amine alpha-dipeptide secondary carboxylic acid amide pyrrolidine carboxylic acid or derivatives organic oxygen compound aspartic acid or derivatives secondary alcohol hydrocarbon derivative primary aliphatic amine organic nitrogen compound amine organooxygen compound

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