DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:37:09 UTC
Update Date	2025-03-21 17:57:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00008821
Frequency	551.9
Structure
Chemical Formula	C₁₈H₂₂O₁₁
Molecular Mass	414.1162
SMILES	COC(=O)C1OC(Oc2c(O)cc(CC3CCC(=O)O3)cc2O)C(O)C(O)C1O
InChI Key	FDGAOIXTZKQYRA-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 dicarboxylic acids and derivatives gamma butyrolactones glucuronic acid derivatives hydrocarbon derivatives methyl esters monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids resorcinols secondary alcohols tetrahydrofurans
Substituents	fatty acyl glycoside of mono- or disaccharide phenol ether monocyclic benzene moiety carbonyl group glucuronic acid or derivatives aromatic heteromonocyclic compound o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid resorcinol lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide methyl ester acetal oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives 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 organooxygen compound alkyl glycoside

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