DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:26:51 UTC
Update Date	2025-03-21 18:39:39 UTC
HMDB ID	HMDB0135377
Metabolite Identification
DeepMet ID	DMID00126704
Name	3,4,5-trihydroxy-6-{4-hydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid
Frequency	20.2
Structure
Chemical Formula	C₂₁H₂₂O₁₀
Molecular Mass	434.1213
SMILES	O=C(CCc1ccc(O)cc1)c1cc(OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
InChI Key	ZLDCOYWFBZIGGL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glycosides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 2'-hydroxy-dihydrochalcones 4-alkoxyphenols acetals alkyl-phenylketones aryl alkyl ketones benzoyl derivatives beta hydroxy acids and derivatives butyrophenones carboxylic acids cinnamylphenols glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group 2'-hydroxy-dihydrochalcone carboxylic acid aryl alkyl ketone glucuronic acid or derivatives aromatic heteromonocyclic compound benzoyl o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide cinnamylphenol carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal oxane organoheterocyclic compound alcohol linear 1,3-diarylpropanoid 4-alkoxyphenol pyran carboxylic acid or derivatives hydroxy acid flavonoid o-glycoside phenylketone butyrophenone 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

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