DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:55:47 UTC
Update Date	2025-03-25 00:52:07 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02191655
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₂N₂O₁₀S₂
Molecular Mass	418.0716
SMILES	CC(=O)NC1C(O)C(SCCC(N)C(=O)O)OC(CO)C1OS(=O)(=O)O
InChI Key	BEDARSADLGJCGN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acids and conjugates
Direct Parent	sulfated fatty acids
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	acetamides alkyl sulfates alpha amino acids carbonyl compounds carboxylic acids heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids monoalkylamines monocarboxylic acids and derivatives monosaccharides monothioacetals organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes primary alcohols secondary alcohols secondary carboxylic acid amides short-chain hydroxy acids and derivatives sulfenyl compounds sulfuric acid monoesters thia fatty acids
Substituents	sulfuric acid monoester carbonyl group carboxylic acid short-chain hydroxy acid heterocyclic fatty acid monosaccharide alpha-amino acid or derivatives organosulfur compound carboxylic acid derivative monothioacetal saccharide organic oxide alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid oxane primary alcohol organoheterocyclic compound acetamide alcohol organic sulfuric acid or derivatives sulfenyl compound carboxamide group oxacycle secondary carboxylic acid amide monocarboxylic acid or derivatives thia fatty acid organic oxygen compound sulfated fatty acid secondary alcohol sulfate-ester hydrocarbon derivative primary aliphatic amine organic nitrogen compound sulfuric acid ester organooxygen compound

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