DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:04:30 UTC
Update Date	2025-03-21 18:28:36 UTC
HMDB ID	HMDB0134576
Metabolite Identification
DeepMet ID	DMID00072928
Name	3,4,5-trihydroxy-6-{[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
Frequency	40.9
Structure
Chemical Formula	C₂₁H₂₀O₁₁
Molecular Mass	448.1006
SMILES	O=C1CC(c2ccc(O)cc2)Oc2c(O)ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c21
InChI Key	BRFXJNCXMFMXSV-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 4'-hydroxyflavonoids 8-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids chromones flavanones glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids secondary alcohols
Substituents	8-hydroxyflavonoid phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran flavanone flavan o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid flavonoid-5-o-glucuronide ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid phenol hydrocarbon derivative benzenoid organooxygen compound aryl ketone

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