DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:26:39 UTC
Update Date	2025-03-21 18:39:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00126220
Frequency	20.3
Structure
Chemical Formula	C₂₁H₁₉O₁₁+
Molecular Mass	447.0922
SMILES	O=C(O)C1OC(Oc2ccc(-c3ccc4c(O)cc(O)cc4[o+]3)cc2O)C(O)C(O)C1O
InChI Key	JDGSZQVMIJJDBI-UHFFFAOYSA-O
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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals anthocyanidins anthocyanin-4'-o-glycosides beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic cations organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives 1-benzopyran anthocyanidin-4p-o-glycoside o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound anthocyanidin organic cation oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid flavonoid-4p-o-glucuronide oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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