DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:11:54 UTC
Update Date	2025-03-21 18:32:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00090524
Frequency	31.1
Structure
Chemical Formula	C₂₂H₂₂O₁₂
Molecular Mass	478.1111
SMILES	COc1cc(O)ccc1C1CC(=O)c2c(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2O1
InChI Key	MNVULLZMSFUJIM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2'-o-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones flavonoid-7-o-glycosides 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 vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone 1-benzopyran flavanone methoxyphenol o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid methoxybenzene vinylogous acid anisole 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 2p-methoxyflavonoid-skeleton flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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