DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:51 UTC
Update Date	2025-03-25 00:56:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219504
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄O₁₂
Molecular Mass	480.1268
SMILES	COc1cc(C2Cc3c(O)cc(O)cc3OC2O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	KVDADMIWFMRHQR-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-o-methylated isoflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hemiacetals hydrocarbon derivatives isoflavanols methoxybenzenes 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 glucuronic acid or derivatives 1-benzopyran isoflavanol o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal 3p-methoxyisoflavonoid-skeleton aromatic heteropolycyclic compound chromane hemiacetal oxane organoheterocyclic compound alcohol isoflavan benzopyran pyran carboxylic acid or derivatives isoflavonoid-4p-o-glycoside isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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