DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:06:12 UTC
Update Date	2025-03-21 18:29:22 UTC
HMDB ID	HMDB0125141
Metabolite Identification
DeepMet ID	DMID00077039
Name	2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium
Frequency	38.2
Structure
Chemical Formula	C₂₁H₁₉O₁₂+
Molecular Mass	463.0871
SMILES	O=C(O)C1OC(Oc2ccc(-c3[o+]c4cc(O)cc(O)c4cc3O)cc2O)C(O)C(O)C1O
InChI Key	UIVRDOKTHBJQOJ-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 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 3-hydroxyflavonoid 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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