DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:13:15 UTC
Update Date	2025-03-25 00:58:34 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02231564
Frequency	0.5
Structure
Chemical Formula	C₂₈H₂₈O₁₂
Molecular Mass	556.1581
SMILES	CC1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChI Key	SLOUVENSCMRKFL-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavans glucuronic acid derivatives hydrocarbon derivatives isoflavans monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers phenoxy compounds pyran carboxylic acids secondary alcohols stilbenes
Substituents	phenol ether monocyclic benzene moiety carboxylic acid 1-benzopyran o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal oxane organoheterocyclic compound alcohol isoflavan benzopyran isoflavonoid-3p-o-glycoside 5-hydroxyflavonoid 7-hydroxyflavonoid phenol hydrocarbon derivative phenoxy compound stilbene carbonyl group ether glucuronic acid or derivatives flavan 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether carboxylic acid derivative organic oxide aromatic heteropolycyclic compound chromane flavonoid pyran carboxylic acid or derivatives isoflavonoid o-glycoside hydroxy acid 1-hydroxy-4-unsubstituted benzenoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

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