DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:59:53 UTC
Update Date	2025-03-21 18:06:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00061948
Frequency	50.2
Structure
Chemical Formula	C₂₁H₂₂O₁₂S
Molecular Mass	498.0832
SMILES	O=C(O)C1OC(Oc2ccc(C3Oc4cc(S(=O)O)cc(O)c4CC3O)cc2)C(O)C(O)C1O
InChI Key	SKBASLFMDFIEPM-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 acetals alkyl aryl ethers beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavan-3-ols glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organosulfur compounds oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols sulfinic acids
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan sulfinic acid derivative o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether organosulfur compound carboxylic acid derivative pyran carboxylic acid sulfinic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid flavonoid-4p-o-glucuronide oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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