DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:45 UTC
Update Date	2025-03-25 00:53:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02202949
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₀O₁₂S
Molecular Mass	496.0675
SMILES	O=C1Cc2c(cc(O)cc2S(=O)O)OC1c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI Key	UVTOCPQHMQZHRK-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 7-hydroxyflavonoids acetals alkyl aryl ethers beta hydroxy acids and derivatives carboxylic acids cyclic ketones flavans 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 carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan sulfinic acid derivative o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide cyclic ketone alkyl aryl ether organosulfur compound carboxylic acid derivative pyran carboxylic acid sulfinic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives hydroxy acid flavonoid-4p-o-glucuronide oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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