DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:45:49 UTC
Update Date	2025-03-25 00:48:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02168885
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₂N₂O₅S
Molecular Mass	306.1249
SMILES	CC(C)CC(NC(=O)C1CCCN1S(C)(=O)=O)C(=O)O
InChI Key	HDXIRAORZQGOHF-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	alpha amino acid amides alpha amino acids azacyclic compounds carbonyl compounds carboxylic acids heterocyclic fatty acids hydrocarbon derivatives leucine and derivatives methyl-branched fatty acids monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organic sulfonamides organonitrogen compounds organopnictogen compounds organosulfonamides proline and derivatives pyrrolidinecarboxamides secondary carboxylic acid amides sulfonyls
Substituents	fatty acyl organosulfonic acid or derivatives carbonyl group carboxylic acid heterocyclic fatty acid fatty acid alpha-amino acid or derivatives organosulfur compound organosulfonic acid amide organic oxide leucine or derivatives aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound pyrrolidine organoheterocyclic compound n-acyl-alpha amino acid or derivatives proline or derivatives methyl-branched fatty acid alpha-amino acid amide azacycle n-acyl-alpha-amino acid carboxamide group branched fatty acid alpha-dipeptide secondary carboxylic acid amide monocarboxylic acid or derivatives sulfonyl pyrrolidine carboxylic acid or derivatives organic oxygen compound organic sulfonic acid or derivatives hydrocarbon derivative organic nitrogen compound pyrrolidine-2-carboxamide organic sulfonic acid amide organooxygen compound

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