DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:41:08 UTC
Update Date	2025-03-21 17:58:57 UTC
HMDB ID	HMDB0129979
Metabolite Identification
DeepMet ID	DMID00017842
Name	6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	234.7
Structure
Chemical Formula	C₂₁H₂₀O₁₁
Molecular Mass	448.1006
SMILES	O=C1c2c(O)cc(O)cc2OCC1c1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChI Key	BLWUGIVWYRGHSZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	isoflavonoids
Subclass	isoflavonoid o-glycosides
Direct Parent	isoflavonoid o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl aryl ethers aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones glucuronic acid derivatives hydrocarbon derivatives isoflavanols isoflavanones 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 carboxylic acid aryl alkyl ketone 1-benzopyran o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol isoflavan benzopyran isoflavonoid-4p-o-glycoside vinylogous acid hydrocarbon derivative phenoxy compound aryl ketone carbonyl group ether glucuronic acid or derivatives isoflavanol 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative isoflavanone organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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