DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:54:07 UTC
Update Date	2025-03-21 18:04:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00048413
Frequency	68.5
Structure
Chemical Formula	C₁₈H₂₂O₁₀
Molecular Mass	398.1213
SMILES	Cc1cc(CC2CCC(=O)O2)cc(O)c1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	LSWATAJFRYAPAF-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 beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives meta cresols monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tetrahydrofurans toluenes
Substituents	fatty acyl glycoside of mono- or disaccharide phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives m-cresol tetrahydrofuran hydroxy acid 1-hydroxy-4-unsubstituted benzenoid gamma butyrolactone oxacycle organic oxygen compound pyran carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound toluene organooxygen compound alkyl glycoside

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