DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:33:56 UTC
Update Date	2025-03-21 17:56:26 UTC
HMDB ID	HMDB0125143
Metabolite Identification
DeepMet ID	DMID00001322
Name	3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
Frequency	4397.1
Structure
Chemical Formula	C₂₁H₁₉O₁₂+
Molecular Mass	463.0871
SMILES	O=C(O)C1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)C1O
InChI Key	KYADCRVMSURZTA-UHFFFAOYSA-O
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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals anthocyanidin-3-o-glycosides anthocyanidins benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavonoid-3-o-glycosides glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic cations organic oxides oxacyclic compounds oxanes pyran carboxylic acids secondary alcohols
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid anthocyanidin-3-o-glycoside 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound flavonoid-3-o-glucuronide flavonoid-3-o-glycoside 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 oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid anthocyanin organooxygen compound

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