DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:55:17 UTC
Update Date	2025-03-21 18:04:31 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00051127
Frequency	64.0
Structure
Chemical Formula	C₂₂H₂₄O₁₃
Molecular Mass	496.1217
SMILES	COc1cc(C2Oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3CC2O)cc(O)c1O
InChI Key	JBPASFWLNJICIK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-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 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids epigallocatechins flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carboxylic acid 1-benzopyran methoxyphenol o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal catechin oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid methoxybenzene anisole phenol hydrocarbon derivative phenoxy compound epigallocatechin carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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