DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:51:00 UTC
Update Date	2025-03-25 00:50:25 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02180800
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₂O₁₂
Molecular Mass	478.1111
SMILES	COc1cc(OC2C(O)OC(C(=O)O)C(O)C2O)cc(C2CC(=O)c3c(O)cc(O)cc3O2)c1
InChI Key	PDIRIOLWOYMBSY-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	3'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids 7-hydroxyflavonoids alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones glucuronic acid derivatives hemiacetals hydrocarbon derivatives methoxybenzenes 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 carboxylic acid aryl alkyl ketone 1-benzopyran flavanone monosaccharide pyran carboxylic acid ketone beta-hydroxy acid saccharide chromone hemiacetal oxane organoheterocyclic compound 1,2-diol alcohol benzopyran 5-hydroxyflavonoid methoxybenzene vinylogous acid anisole 7-hydroxyflavonoid 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 hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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