DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:54 UTC
Update Date	2025-03-21 18:33:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00097822
Frequency	28.2
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COC1C(C(=O)O)OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)C(O)C1O
InChI Key	PTZDIDWFINBMJR-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones benzene and substituted derivatives carboxylic acids chromones dialkyl ethers flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers 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 dialkyl ether ketone 1-o-glucuronide saccharide acetal chromone oxane organoheterocyclic compound 1,2-diol alcohol benzopyran 5-hydroxyflavonoid vinylogous acid phenol 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 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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