DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:41 UTC
Update Date	2025-03-25 00:56:33 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219129
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₂O₁₀
Molecular Mass	446.1213
SMILES	COc1ccc2c(c1)OCC(c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc1)C2=O
InChI Key	NIZTVDBQKASYJC-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	7-o-methylated isoflavonoids acetals alkyl aryl ethers anisoles aryl alkyl ketones 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 phenoxy compounds pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran isoflavanol o-glucuronide monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid isoflavanone ketone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal chromone aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound alcohol isoflavan benzopyran pyran carboxylic acid or derivatives isoflavonoid-4p-o-glycoside isoflavonoid o-glycoside hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol hydrocarbon derivative benzenoid phenoxy compound 7-methoxyisoflavonoid-skeleton organooxygen compound aryl ketone

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