DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:45:49 UTC
Update Date	2025-03-21 18:00:39 UTC
HMDB ID	HMDB0124895
Metabolite Identification
DeepMet ID	DMID00028569
Name	6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxy-3-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	131.7
Structure
Chemical Formula	C₂₂H₂₂O₁₃
Molecular Mass	494.106
SMILES	COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(OC2OC(C(=O)O)C(O)C(O)C2O)c1O
InChI Key	DEEPWEQVRSIMBX-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 1-hydroxy-4-unsubstituted benzenoids 3'-o-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes methoxyphenols monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carboxylic acid aryl alkyl ketone 1-benzopyran flavanone o-glucuronide methoxyphenol monosaccharide pyran carboxylic acid flavonoid-3p-o-glucuronide ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid methoxybenzene vinylogous acid anisole 7-hydroxyflavonoid phenol hydrocarbon derivative phenoxy compound aryl ketone carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

Showing information for DMID00028569