DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:31:15 UTC
Update Date	2025-03-21 18:41:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00136916
Frequency	18.3
Structure
Chemical Formula	C₂₂H₂₄O₁₃S
Molecular Mass	528.0938
SMILES	COc1ccc(C2CCc3c(O)cc(OS(=O)O)cc3O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	RCVWWIMSXWMTFM-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 oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 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 oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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