DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:20:31 UTC
Update Date	2025-03-21 18:36:37 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00111613
Frequency	23.8
Structure
Chemical Formula	C₂₁H₁₈O₁₁
Molecular Mass	446.0849
SMILES	O=C(O)C1OC(Oc2cccc3c(=O)cc(-c4ccc(O)c(O)c4)oc23)C(O)C(O)C1O
InChI Key	NKMQCFOWHYXBLJ-UHFFFAOYSA-N
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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoid-8-o-glycosides flavonoids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	phenol ether 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 chromone aromatic heteropolycyclic compound pyranone oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid flavonoid-8-o-glycoside oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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