DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:15:00 UTC
Update Date	2025-03-25 00:59:11 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02235631
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₂O₁₃
Molecular Mass	494.106
SMILES	COc1ccc(C2Oc3cc(OC4C(C(=O)O)OC(O)C(O)C4O)cc(O)c3C(=O)C2O)cc1O
InChI Key	NRUMERFCUDBWMG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	4'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 5-hydroxyflavonoids alkyl aryl ethers anisoles aryl alkyl ketones carboxylic acids chromones flavanonols glucuronic acid derivatives hemiacetals hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carboxylic acid aryl alkyl ketone 1-benzopyran flavanone methoxyphenol monosaccharide pyran carboxylic acid ketone saccharide chromone hemiacetal oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid flavanonol methoxybenzene vinylogous acid anisole 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 organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives 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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