DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:00:50 UTC
Update Date	2025-03-25 00:53:58 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02203118
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₀O₁₃
Molecular Mass	492.0904
SMILES	O=C1CC(c2ccc(O)cc2)Oc2cc(OC3(C(=O)O)OC(C(=O)O)C(O)C(O)C3O)cc(O)c21
InChI Key	GKNIYEIYYSMMQP-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 4'-hydroxyflavonoids 5-hydroxyflavonoids alkyl aryl ethers aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones dicarboxylic acids and derivatives flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives ketals monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxyacetic acid derivatives pyran carboxylic acids secondary alcohols vinylogous acids
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 ketal oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid vinylogous acid dicarboxylic acid or derivatives phenol hydrocarbon derivative aryl ketone phenoxyacetate 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 flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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