DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:19 UTC
Update Date	2025-03-25 00:50:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02179221
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₂O₁₀
Molecular Mass	458.1213
SMILES	COc1ccc(C2CC(=O)c3c(O)cc(OC4C=CC(C(=O)O)C(O)C4O)cc3O2)cc1O
InChI Key	VXBFHOZPMVLPQA-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 5-hydroxyflavonoids alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones cyclitols and derivatives flavanones hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives organic oxides oxacyclic compounds phenoxy compounds secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid methoxyphenol alkyl aryl ether carboxylic acid derivative ketone beta-hydroxy acid organic oxide chromone aromatic heteropolycyclic compound chromane organoheterocyclic compound 1,2-diol alcohol benzopyran 5-hydroxyflavonoid cyclitol or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3'-hydroxyflavonoid oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound anisole secondary alcohol 4p-methoxyflavonoid-skeleton phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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