DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:02:05 UTC
Update Date	2025-03-25 00:54:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02205995
Frequency	0.5
Structure
Chemical Formula	C₉H₁₆N₂O₉S
Molecular Mass	328.0577
SMILES	NC(CCC(=O)NC(C(=O)O)C(O)CS(=O)(=O)O)C(=O)O
InChI Key	PKRJGQYHROYNDL-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 acyclic compounds
Alternative Parents	alpha amino acids beta hydroxy acids and derivatives carbonyl compounds carboxylic acids dicarboxylic acids and derivatives glutamine and derivatives hydrocarbon derivatives hydroxy fatty acids monoalkylamines n-acyl amines n-acyl-alpha amino acids organic oxides organonitrogen compounds organopnictogen compounds organosulfonic acids secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfonyls thia fatty acids
Substituents	fatty acyl aliphatic acyclic compound organosulfonic acid or derivatives carbonyl group carboxylic acid short-chain hydroxy acid glutamine or derivatives organosulfonic acid fatty amide fatty acid alpha-amino acid or derivatives organosulfur compound beta-hydroxy acid organic oxide organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid n-acyl-alpha amino acid or derivatives alcohol n-acyl-alpha-amino acid hydroxy acid carboxamide group n-acyl-amine alpha-dipeptide secondary carboxylic acid amide thia fatty acid sulfonyl organic oxygen compound organic sulfonic acid or derivatives secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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