DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:20:21 UTC
Update Date	2025-03-21 18:36:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00111214
Frequency	23.9
Structure
Chemical Formula	C₂₂H₂₀O₁₁
Molecular Mass	460.1006
SMILES	COc1ccc(-c2oc3cc(O)ccc3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI Key	MOCHBWSQXHUWBW-UHFFFAOYSA-N
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-hydroxy-2-unsubstituted benzenoids 4'-o-methylated flavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids chromones flavonoid-3-o-glycosides flavonoids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound flavonoid-3-o-glucuronide flavonoid-3-o-glycoside pyranone oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives heteroaromatic compound hydroxy acid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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