DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:18:50 UTC
Update Date	2025-03-21 18:35:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00107513
Frequency	25.0
Structure
Chemical Formula	C₂₂H₂₄O₁₁
Molecular Mass	464.1319
SMILES	COc1ccc(C2CCc3c(cc(O)cc3OC3OC(C(=O)O)C(O)C(O)C3O)O2)cc1O
InChI Key	RPKSRTSUGIDKQL-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 3'-hydroxyflavonoids 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 methoxyphenols 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 carboxylic acid 1-benzopyran o-glucuronide methoxyphenol monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane organoheterocyclic compound alcohol benzopyran methoxybenzene anisole 7-hydroxyflavonoid 4p-methoxyflavonoid-skeleton phenol hydrocarbon derivative phenoxy compound carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative flavonoid-5-o-glucuronide organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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