DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:38:34 UTC
Update Date	2025-03-25 00:45:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02152430
Frequency	0.5
Structure
Chemical Formula	C₁₁H₁₉NO₈S
Molecular Mass	325.0831
SMILES	NC(CCSC1C(C(=O)O)OC(CO)C(O)C1O)C(=O)O
InChI Key	JVEQPOCXELZQAR-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	alpha amino acids
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	carbonyl compounds carboxylic acids dialkyl ethers dialkylthioethers dicarboxylic acids and derivatives heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids monoalkylamines monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes primary alcohols pyran carboxylic acids secondary alcohols short-chain hydroxy acids and derivatives sulfenyl compounds thia fatty acids
Substituents	fatty acyl carbonyl group ether carboxylic acid short-chain hydroxy acid heterocyclic fatty acid monosaccharide fatty acid organosulfur compound pyran carboxylic acid dialkyl ether saccharide organic oxide aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid oxane primary alcohol organoheterocyclic compound alcohol pyran carboxylic acid or derivatives sulfenyl compound dialkylthioether oxacycle thia fatty acid organic oxygen compound thioether pyran secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative primary aliphatic amine organic nitrogen compound organooxygen compound

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