DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:59:54 UTC
Update Date	2025-03-25 00:53:39 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02201072
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₄O₁₃
Molecular Mass	496.1217
SMILES	COc1cc(C2Oc3c(O)cc(O)cc3CC2OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c1O
InChI Key	CNDOWZKCOBLQEW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-3-o-glucuronides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-o-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 6-hydroxyflavonoids 8-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavan-3-ols flavonoid-3-o-glycosides glucuronic acid derivatives hydrocarbon derivatives 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 methoxyphenol o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal flavonoid-3-o-glucuronide flavonoid-3-o-glycoside oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran methoxybenzene anisole phenol hydrocarbon derivative phenoxy compound 8-hydroxyflavonoid 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 pyran carboxylic acid or derivatives 6-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 3'-hydroxyflavonoid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol 4'-hydroxyflavonoid benzenoid organooxygen compound

Showing information for DMID02201072