DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:13 UTC
Update Date	2025-03-25 00:56:43 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02220374
Frequency	0.5
Structure
Chemical Formula	C₁₆H₂₉N₄O₈S+
Molecular Mass	437.1701
SMILES	C[N+](C)(C)C(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)O)C(=O)NCC(=O)O
InChI Key	JNKIGEISOYAZTB-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	acyl glycines
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids amines carbonyl compounds carboxylic acids cysteine and derivatives dialkylthioethers dipeptides glutamine and derivatives hydrocarbon derivatives monoalkylamines n-acyl amines organic cations organic oxides organic salts organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds tetraalkylammonium salts tricarboxylic acids and derivatives
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid glutamine or derivatives fatty amide tricarboxylic acid or derivatives organosulfur compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound organic cation organic salt sulfenyl compound alpha-amino acid amide tetraalkylammonium salt dialkylthioether quaternary ammonium salt carboxamide group n-acyl-amine n-acylglycine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound thioether cysteine or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound amine organooxygen compound

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