DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:27:38 UTC
Update Date	2025-03-21 18:40:06 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00128598
Frequency	19.8
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COc1cccc(C2CC(=O)c3c(cc(O)cc3OC3OC(C(=O)O)C(O)C(O)C3O)O2)c1
InChI Key	IBQANTCIMPTORZ-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 3'-o-methylated flavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes 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 aryl alkyl ketone 1-benzopyran flavanone o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran methoxybenzene anisole 7-hydroxyflavonoid 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 flavonoid-5-o-glucuronide organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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