DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:58:55 UTC
Update Date	2025-03-25 00:53:16 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02198765
Frequency	0.5
Structure
Chemical Formula	C₁₂H₂₁NO₁₃S
Molecular Mass	419.0734
SMILES	NC(CCC(=O)OCOC1OC(COS(=O)(=O)O)C(O)C(O)C1O)C(=O)O
InChI Key	KCLVVHJTSDEIFZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	saccharolipids
Subclass	saccharolipids
Direct Parent	saccharolipids
Geometric Descriptor	aliphatic heteromonocyclic compounds
Alternative Parents	acetals alkyl sulfates alpha amino acids carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives fatty acid esters glutamic acid and derivatives heterocyclic fatty acids hydrocarbon derivatives hydroxy fatty acids monoalkylamines monosaccharides organic oxides organonitrogen compounds organopnictogen compounds oxacyclic compounds oxanes secondary alcohols short-chain hydroxy acids and derivatives sulfated fatty acids sulfuric acid monoesters
Substituents	fatty acyl sulfuric acid monoester carbonyl group carboxylic acid short-chain hydroxy acid heterocyclic fatty acid monosaccharide alpha-amino acid or derivatives carboxylic acid derivative saccharide organic oxide acetal alkyl sulfate aliphatic heteromonocyclic compound organonitrogen compound alpha-amino acid organopnictogen compound hydroxy fatty acid oxane organoheterocyclic compound alcohol organic sulfuric acid or derivatives glutamic acid or derivatives oxacycle fatty acid ester organic oxygen compound sulfated fatty acid carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative primary aliphatic amine organic nitrogen compound sulfuric acid ester saccharolipid organooxygen compound

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