DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:44:54 UTC
Update Date	2025-03-25 00:48:13 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02166841
Frequency	0.5
Structure
Chemical Formula	C₂₁H₂₂O₁₁
Molecular Mass	450.1162
SMILES	CC(C(=O)c1c(O)cc(O)cc1OC1C(O)OC(C(=O)O)C(O)C1O)c1ccc(O)cc1
InChI Key	WGUUJWORJPZEMT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	alpha-methyldeoxybenzoin flavonoids
Subclass	alpha-methyldeoxybenzoin flavonoids
Direct Parent	alpha-methyldeoxybenzoin flavonoids
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alkyl aryl ethers alkyl-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives carboxylic acids glucuronic acid derivatives hemiacetals hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds phenylpropanes pyran carboxylic acids resorcinols secondary alcohols stilbenes vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid resorcinol ketone phenylpropane beta-hydroxy acid saccharide organic oxide hemiacetal oxane organoheterocyclic compound 1,2-diol alcohol pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid phenylketone alpha-methyldeoxybenzoin flavonoid oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound alkyl-phenylketone organooxygen compound aryl ketone stilbene

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