DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:54:24 UTC
Update Date	2025-03-21 18:04:12 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00049091
Frequency	67.3
Structure
Chemical Formula	C₂₁H₂₀O₁₂
Molecular Mass	464.0955
SMILES	COc1ccc(C2Oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3C2=O)cc1O
InChI Key	KOYRDJUXQBAQGA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	2-arylbenzofuran flavonoids
Subclass	2-arylbenzofuran flavonoids
Direct Parent	2-arylbenzofuran flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acetals alkyl aryl ethers anisoles aryl alkyl ketones benzofuranones beta hydroxy acids and derivatives carboxylic acids coumarans 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 carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives benzofuranone 2-arylbenzofuran flavonoid o-glucuronide 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound oxane organoheterocyclic compound coumaran alcohol pyran carboxylic acid or derivatives benzofuran hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol phenol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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