DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:54:01 UTC
Update Date	2025-03-21 18:04:03 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00048175
Frequency	68.9
Structure
Chemical Formula	C₂₂H₂₄O₁₁
Molecular Mass	464.1319
SMILES	CC1(O)Cc2c(O)cc(O)cc2OC1c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI Key	DUAOQNGJXIBHIX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavans glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols tertiary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid flavonoid-4p-o-glucuronide oxacycle tertiary alcohol monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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