DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:27:22 UTC
Update Date	2025-03-21 18:39:57 UTC
HMDB ID	HMDB0135521
Metabolite Identification
DeepMet ID	DMID00127937
Name	3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
Frequency	19.9
Structure
Chemical Formula	C₂₁H₂₂O₁₂
Molecular Mass	466.1111
SMILES	O=C(O)C1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3O)C(O)C(O)C1O
InChI Key	MGDFQBXJZMSYLL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 4-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives leucoanthocyanidins monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety 3-hydroxyflavonoid carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal 4-hydroxyflavonoid aromatic heteropolycyclic compound leucoanthocyanidin-skeleton chromane oxane organoheterocyclic compound flavonoid-7-o-glycoside alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound

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