DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:24:03 UTC
Update Date	2025-03-21 18:38:17 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00120087
Frequency	21.7
Structure
Chemical Formula	C₁₈H₂₂O₁₃S
Molecular Mass	478.0781
SMILES	COC1C(C(=O)O)OC(Oc2ccc(CC3CCC(=O)O3)cc2O)C(OS(=O)(=O)O)C1O
InChI Key	AQAITIAUCDWTLO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acyl glycosides
Direct Parent	fatty acyl glycosides of mono- and disaccharides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl glycosides alkyl sulfates carbonyl compounds carboxylic acid esters carboxylic acids dialkyl ethers dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols sulfuric acid monoesters tetrahydrofurans
Substituents	fatty acyl glycoside of mono- or disaccharide phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid dialkyl ether lactone 1-o-glucuronide saccharide organic oxide acetal alkyl sulfate oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives tetrahydrofuran 1-hydroxy-4-unsubstituted benzenoid gamma butyrolactone oxacycle organic oxygen compound pyran carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives sulfate-ester phenol hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester organooxygen compound alkyl glycoside

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