DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:39:30 UTC
Update Date	2025-03-25 00:46:20 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02154683
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₂O₁₁
Molecular Mass	462.1162
SMILES	COc1ccc(C2Cc3ccc(O)cc3OC2=O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	PZCBOHIRYQHZGM-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 3,4-dihydrocoumarins 3-arylcoumarin flavonoids 4'-o-methylated isoflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives glucuronic acid derivatives hydrocarbon derivatives isoflavans lactones methoxybenzenes 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 o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane organoheterocyclic compound 4p-methoxyisoflavonoid alcohol isoflavan benzopyran pyran carboxylic acid or derivatives isoflavonoid-3p-o-glycoside 3,4-dihydrocoumarin isoflavonoid o-glycoside hydroxy acid methoxybenzene oxacycle organic oxygen compound pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives hydrocarbon derivative benzenoid phenoxy compound 3-arylcoumarin flavonoid organooxygen compound

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