DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:38:35 UTC
Update Date	2025-03-21 17:58:06 UTC
HMDB ID	HMDB0129983
Metabolite Identification
DeepMet ID	DMID00012177
Name	6-{3,5-dihydroxy-2-[2-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	374.9
Structure
Chemical Formula	C₂₁H₂₂O₁₁
Molecular Mass	450.1162
SMILES	CC(C(=O)c1c(O)cc(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccc(O)cc1
InChI Key	NMKWGKZAKSFOCE-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-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives carboxylic acids glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides 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 carboxylic acid aryl alkyl ketone glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid resorcinol 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 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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