DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:46:47 UTC
Update Date	2025-03-25 00:48:57 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02171090
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₁O₁₃+
Molecular Mass	493.0977
SMILES	COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)[o+]c2cc(O)cc(O)c12
InChI Key	RNKAJHBQHADICI-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 4-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers 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 carboxylic acid 1-benzopyran o-glucuronide monosaccharide pyran carboxylic acid anthocyanidin-3-o-glycoside 1-o-glucuronide beta-hydroxy acid saccharide acetal flavonoid-3-o-glucuronide flavonoid-3-o-glycoside oxane organoheterocyclic compound alcohol benzopyran heteroaromatic compound 5-hydroxyflavonoid 7-hydroxyflavonoid phenol hydrocarbon derivative 4-methoxyflavonoid-skeleton carbonyl group ether glucuronic acid or derivatives 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound anthocyanidin organic cation pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid anthocyanin organooxygen compound

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