DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:44:18 UTC
Update Date	2025-03-21 18:00:05 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00024994
Frequency	155.0
Structure
Chemical Formula	C₂₂H₂₁O₁₂+
Molecular Mass	477.1028
SMILES	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChI Key	NMRBMUADSXXYQS-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'-o-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles anthocyanidin-3-o-glycosides anthocyanidins beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavonoid-3-o-glycosides glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic cations organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carboxylic acid 1-benzopyran o-glucuronide methoxyphenol 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 methoxybenzene anisole 7-hydroxyflavonoid phenol hydrocarbon derivative phenoxy compound 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 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid anthocyanin organooxygen compound

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