DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:34:17 UTC
Update Date	2025-03-21 17:56:33 UTC
HMDB ID	HMDB0128080
Metabolite Identification
DeepMet ID	DMID00002111
Name	6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Frequency	2889.2
Structure
Chemical Formula	C₂₇H₂₈O₁₇
Molecular Mass	624.1326
SMILES	O=C1CC(c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c21
InChI Key	PYRDKTFOYVRZFM-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones dicarboxylic acids and derivatives flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon 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 flavanone o-glucuronide monosaccharide pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide acetal chromone oxane organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid vinylogous acid dicarboxylic acid or derivatives 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 flavonoid-7-o-glycoside pyran carboxylic acid or derivatives hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol benzenoid organooxygen compound

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