DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:03:14 UTC
Update Date	2025-03-25 00:54:48 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02208687
Frequency	0.5
Structure
Chemical Formula	C₁₃H₂₂N₂O₆S
Molecular Mass	334.1199
SMILES	CC(=O)SCC(NC(CC(C)C)C(=O)O)C(=O)NCC(=O)O
InChI Key	XUMXKKWTNWXALZ-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 amino acids carbonyl compounds carbothioic s-esters carboxylic acids cysteine and derivatives dialkylamines dicarboxylic acids and derivatives dipeptides hydrocarbon derivatives leucine and derivatives methyl-branched fatty acids organic oxides organopnictogen compounds secondary carboxylic acid amides sulfenyl compounds thioesters thiolactones
Substituents	fatty acyl aliphatic acyclic compound carbonyl group carboxylic acid amino acid fatty acid organosulfur compound alpha peptide carbothioic s-ester organic oxide leucine or derivatives organonitrogen compound alpha-amino acid organopnictogen compound thiolactone secondary aliphatic amine thiocarboxylic acid or derivatives methyl-branched fatty acid sulfenyl compound alpha-amino acid amide thiocarboxylic acid ester secondary amine carboxamide group branched fatty acid n-acylglycine alpha-dipeptide secondary carboxylic acid amide organic oxygen compound cysteine or derivatives dicarboxylic acid or derivatives hydrocarbon derivative organic nitrogen compound organooxygen compound amine

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