DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:38 UTC
Update Date	2025-03-21 17:59:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00018968
Frequency	217.2
Structure
Chemical Formula	C₂₂H₂₂O₁₃
Molecular Mass	494.106
SMILES	COc1ccc(C2Oc3cc(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)c3C(=O)C2O)cc1O
InChI Key	POGDKBLHKZHZFC-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-o-methylated flavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanonols 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 aryl alkyl ketone 1-benzopyran flavanone o-glucuronide methoxyphenol monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran flavanonol methoxybenzene anisole 7-hydroxyflavonoid 4p-methoxyflavonoid-skeleton phenol hydrocarbon derivative phenoxy compound aryl ketone carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative flavonoid-5-o-glucuronide organic oxide aromatic heteropolycyclic compound chromane 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 benzenoid organooxygen compound

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