DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:48 UTC
Update Date	2025-03-25 00:50:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180364
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₀O₁₁
Molecular Mass	460.1006
SMILES	COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)CC(O)C2O)cc1
InChI Key	ZDQNUBSMRCABAN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-3-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles carbonyl compounds carboxylic acids chromones flavonoid-3-o-glycosides flavonoids heteroaromatic compounds hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids pyranones and derivatives secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative pyran carboxylic acid organic oxide acetal chromone aromatic heteropolycyclic compound flavonoid-3-o-glucuronide flavonoid-3-o-glycoside pyranone oxane organoheterocyclic compound 1,2-diol alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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