DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:30 UTC
Update Date	2025-03-21 17:59:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00018664
Frequency	221.2
Structure
Chemical Formula	C₂₂H₂₄O₁₁
Molecular Mass	464.1319
SMILES	COC(=O)C1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O
InChI Key	JIPLKQNXPFWVQP-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glycosides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2'-hydroxy-dihydrochalcones acetals alkyl-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones cinnamylphenols glucuronic acid derivatives hydrocarbon derivatives methyl esters monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids resorcinols secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group 2'-hydroxy-dihydrochalcone aryl alkyl ketone glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide cinnamylphenol carboxylic acid derivative pyran carboxylic acid resorcinol ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide methyl ester acetal oxane organoheterocyclic compound alcohol linear 1,3-diarylpropanoid pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid flavonoid o-glycoside phenylketone butyrophenone oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran carboxylic acid ester secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound alkyl-phenylketone organooxygen compound aryl ketone

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