DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:40:58 UTC
Update Date	2025-03-21 17:58:54 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00017480
Frequency	241.5
Structure
Chemical Formula	C₂₁H₂₀O₁₃
Molecular Mass	480.0904
SMILES	O=C1CC(c2cc(O)c(O)c(O)c2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c21
InChI Key	NKLQCNGYVNNVAU-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers aryl alkyl ketones benzene and substituted derivatives beta hydroxy acids and derivatives carboxylic acids chromones flavanones flavonoid-7-o-glycosides glucuronic acid derivatives hydrocarbon derivatives monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyrogallols and derivatives 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 pyrogallol derivative benzenetriol 5-hydroxyflavonoid vinylogous acid phenol hydrocarbon derivative 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 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran flavonoid-7-o-glucuronide secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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