DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:04 UTC
Update Date	2025-03-25 00:54:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205971
Frequency	0.5
Structure
Chemical Formula	C₁₃H₂₃N₅O₈S
Molecular Mass	409.1267
SMILES	NC(CC(O)C(N)CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O
InChI Key	YPCJKUNRCQLUBI-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	acyl glycines
Geometric Descriptor	aliphatic acyclic compounds
Alternative Parents	alpha amino acid amides alpha amino acids carbonyl compounds carboxylic acids cysteine and derivatives dicarboxylic acids and derivatives dipeptides gamma amino acids and derivatives hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives monoalkylamines n-acyl amines nitrosothiols organic oxides organopnictogen compounds secondary alcohols secondary carboxylic acid amides sulfenyl compounds
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid gamma amino acid or derivatives fatty amide fatty acid organosulfur compound medium-chain hydroxy acid alpha peptide nitrosothiol organic oxide organonitrogen compound alpha-amino acid organopnictogen compound medium-chain fatty acid hydroxy fatty acid organic s-nitroso compound alcohol organic nitroso compound sulfenyl compound alpha-amino acid amide carboxamide group n-acyl-amine n-acylglycine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound nitrosothiol-group

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