DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:46:52 UTC
Update Date	2025-03-25 00:49:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02171271
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₂O₁₃
Molecular Mass	506.106
SMILES	COc1cc(C2CC(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3O2)cc2c1OCO2
InChI Key	NTUZBPYTGYIBHB-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 3'-o-methylated flavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones benzodioxoles beta hydroxy acids and derivatives carboxylic acids chromones flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether 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 benzodioxole alcohol benzopyran 5-hydroxyflavonoid vinylogous acid anisole hydrocarbon derivative 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 flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol benzenoid organooxygen compound

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