DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:34 UTC
Update Date	2025-03-25 00:50:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02182076
Frequency	0.5
Structure
Chemical Formula	C₂₁H₁₉O₁₁+
Molecular Mass	447.0922
SMILES	O=C(O)C1OC(Oc2c(O)ccc3cc(O)c(-c4ccc(O)cc4)[o+]c23)C(O)C(O)C1O
InChI Key	MZUPBEQAEVKERF-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-8-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids acetals anthocyanidins benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavonoid-8-o-glycosides glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic cations organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols
Substituents	phenol ether 3-hydroxyflavonoid 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 1-o-glucuronide flavonoid-8-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 hydroxy acid flavonoid-8-o-glycoside oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran 7-hydroxyflavonoid secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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