DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:14:18 UTC
Update Date	2025-03-21 18:33:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00096320
Frequency	28.7
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC1OC(C(=O)O)CC(O)C1O
InChI Key	ZHVZJMBPZNSEPG-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	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-o-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones carboxylic acids chromones flavanones hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids 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 alkyl aryl ether carboxylic acid derivative pyran carboxylic acid flavonoid-3p-o-glucuronide ketone organic oxide acetal chromone aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound 1,2-diol alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole 7-hydroxyflavonoid secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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