DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:35:50 UTC
Update Date	2025-03-21 17:57:07 UTC
HMDB ID	HMDB0129978
Metabolite Identification
DeepMet ID	DMID00005770
Name	3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
Frequency	915.2
Structure
Chemical Formula	C₂₁H₂₀O₁₁
Molecular Mass	448.1006
SMILES	O=C1c2c(O)cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2OCC1c1ccc(O)cc1
InChI Key	RWFRIUUKCAJPMT-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 benzene and substituted derivatives 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 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 vinylogous acid phenol hydrocarbon derivative aryl ketone carbonyl group ether glucuronic acid or derivatives isoflavanol 1-hydroxy-2-unsubstituted benzenoid isoflavonoid-7-o-glycoside 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

Showing information for DMID00005770