DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:10:14 UTC
Update Date	2025-03-21 18:31:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00086651
Frequency	32.9
Structure
Chemical Formula	C₂₂H₂₄O₁₀
Molecular Mass	448.1369
SMILES	COc1ccc(C(C)C(=O)c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2O)cc1
InChI Key	NKBLMVMWADCJEE-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl aryl ethers alkyl-phenylketones anisoles aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives carboxylic acids glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds phenylpropanes pyran carboxylic acids 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 o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone phenylpropane 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene phenylketone alpha-methyldeoxybenzoin flavonoid oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound alkyl-phenylketone organooxygen compound aryl ketone stilbene

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