DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:22:37 UTC
Update Date	2025-03-21 18:37:40 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00116691
Frequency	22.5
Structure
Chemical Formula	C₂₂H₂₄O₁₁
Molecular Mass	464.1319
SMILES	COc1ccc(C2COc3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3C2)cc1O
InChI Key	BPJPZPFHAQTLKS-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'-hydroxy,4'-methoxyisoflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives hydrocarbon derivatives isoflavanols methoxybenzenes methoxyphenols 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 carboxylic acid 1-benzopyran o-glucuronide methoxyphenol monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane organoheterocyclic compound 4p-methoxyisoflavonoid alcohol isoflavan benzopyran methoxybenzene anisole phenol hydrocarbon derivative phenoxy compound carbonyl group ether glucuronic acid or derivatives isoflavonoid-6-o-glycoside isoflavanol 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane pyran carboxylic acid or derivatives 3'-hydroxy,4'-methoxyisoflavonoid isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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