DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:00:41 UTC
Update Date	2025-03-21 18:06:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00063759
Frequency	48.4
Structure
Chemical Formula	C₂₂H₂₄O₁₂S
Molecular Mass	512.0988
SMILES	COc1ccc(C2CCc3c(O)cc(S(=O)O)cc3O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	QVXDBIIQAHQXBW-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 4'-o-methylated flavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavans glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides organosulfur compounds oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols sulfinic acids
Substituents	phenol ether monocyclic benzene moiety carboxylic acid 1-benzopyran sulfinic acid derivative o-glucuronide monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide sulfinic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid methoxybenzene anisole 4p-methoxyflavonoid-skeleton hydrocarbon derivative phenoxy compound carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether organosulfur compound carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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