DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:39:28 UTC
Update Date	2025-03-25 00:46:19 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02154595
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₆O₁₂S
Molecular Mass	526.1145
SMILES	COc1ccc(C2CC(C)c3c(cc(O)cc3S(=O)O)O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	YJJLARFCFSTSGI-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 4'-o-methylated flavonoids 7-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 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 flavonoid-3p-o-glucuronide sulfinic acid 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 methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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