DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:00 UTC
Update Date	2025-03-21 18:33:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00095591
Frequency	29.0
Structure
Chemical Formula	C₁₈H₂₂O₁₃S
Molecular Mass	478.0781
SMILES	COc1cc(CC2CCC(=O)O2)ccc1OC1OC(C(=O)O)C(O)C(O)C1OS(=O)(=O)O
InChI Key	AVPYDQNVIOSYEO-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	1,2-diols acetals alkyl aryl ethers alkyl glycosides alkyl sulfates anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes 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 monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal alkyl sulfate oxane organoheterocyclic compound 1,2-diol alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives tetrahydrofuran hydroxy acid methoxybenzene gamma butyrolactone oxacycle organic oxygen compound pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester organooxygen compound alkyl glycoside

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