DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:02:00 UTC
Update Date	2025-03-21 18:07:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00066926
Frequency	45.5
Structure
Chemical Formula	C₂₁H₂₂O₁₄S
Molecular Mass	530.073
SMILES	O=C(O)C1OC(Oc2cc(C3Oc4cc(OS(=O)O)cc(O)c4CC3O)ccc2O)C(O)C(O)C1O
InChI Key	UTVBWLKIXQJAED-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 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers beta hydroxy acids and derivatives carbonyl compounds carboxylic acids catechins 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
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 flavonoid-3p-o-glucuronide 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane catechin oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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