DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:15 UTC
Update Date	2025-03-25 00:56:45 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02220446
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₁O₁₂+
Molecular Mass	477.1028
SMILES	COC1C(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)OC(C(=O)O)C(O)C1O
InChI Key	YNDVGFHMGQGIAV-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	1,2-diols 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 dialkyl ethers 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 dialkyl ether 1-o-glucuronide beta-hydroxy acid saccharide acetal flavonoid-3-o-glucuronide flavonoid-3-o-glycoside oxane organoheterocyclic compound 1,2-diol alcohol benzopyran heteroaromatic compound 5-hydroxyflavonoid 7-hydroxyflavonoid phenol hydrocarbon derivative carbonyl group ether glucuronic acid or derivatives 1-hydroxy-2-unsubstituted benzenoid 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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