DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:48:44 UTC
Update Date	2025-03-21 18:01:55 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00035492
Frequency	100.4
Structure
Chemical Formula	C₁₀H₁₉N₂O₅+
Molecular Mass	247.1288
SMILES	CC(C(=O)NC(CC(=O)O)C(=O)O)[N+](C)(C)C
InChI Key	VIHDJWNNIJRGDY-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	aliphatic acyclic compounds
Alternative Parents	alanine and derivatives alpha amino acid amides alpha amino acids amines aspartic acid and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives fatty acids and conjugates hydrocarbon derivatives n-acyl-alpha amino acids organic cations organic oxides organic salts organopnictogen compounds secondary carboxylic acid amides tetraalkylammonium salts
Substituents	aliphatic acyclic compound carbonyl group carboxylic acid fatty acid alpha-amino acid or derivatives organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organic salt n-acyl-alpha amino acid or derivatives alpha-amino acid amide tetraalkylammonium salt n-acyl-alpha-amino acid quaternary ammonium salt carboxamide group alpha-dipeptide secondary carboxylic acid amide organic oxygen compound aspartic acid or derivatives dicarboxylic acid or derivatives alanine or derivatives hydrocarbon derivative organic nitrogen compound amine organooxygen compound

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