DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:59:09 UTC
Update Date	2025-03-21 18:05:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00060182
Frequency	52.1
Structure
Chemical Formula	C₂₂H₂₂O₁₂
Molecular Mass	478.1111
SMILES	COC(=O)C1OC(Oc2cc(O)cc(C3CC(=O)c4c(O)cc(O)cc4O3)c2)C(O)C(O)C1O
InChI Key	KTMAITAAGUIHAS-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 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones beta hydroxy acids and derivatives chromones flavanones 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 secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety aryl alkyl ketone 1-benzopyran flavanone o-glucuronide monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide ketone 1-o-glucuronide beta-hydroxy acid saccharide methyl ester acetal chromone oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid vinylogous acid 7-hydroxyflavonoid carboxylic acid ester phenol hydrocarbon derivative phenoxy compound aryl ketone carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative 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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