DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:34 UTC
Update Date	2025-03-21 17:59:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00018795
Frequency	219.4
Structure
Chemical Formula	C₂₂H₂₂O₁₃S
Molecular Mass	526.0781
SMILES	COc1ccc(C2CC(=O)c3c(cc(O)cc3S(=O)O)O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	ZWSVIJJUIVUCOZ-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-hydroxy-2-unsubstituted benzenoids 4'-o-methylated flavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones 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 aryl alkyl ketone 1-benzopyran flavanone sulfinic acid derivative o-glucuronide monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide sulfinic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran methoxybenzene anisole 7-hydroxyflavonoid 4p-methoxyflavonoid-skeleton hydrocarbon derivative phenoxy compound aryl ketone 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 oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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