DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:37:53 UTC
Update Date	2025-03-21 17:57:50 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00010556
Frequency	445.1
Structure
Chemical Formula	C₂₂H₂₄O₁₂
Molecular Mass	480.1268
SMILES	COc1cc(C2Oc3cc(O)cc(O)c3CC2O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	OQBMUBCLLAWJHJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid 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 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids catechins glucuronic acid derivatives hydrocarbon derivatives 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 3-hydroxyflavonoid carboxylic acid 1-benzopyran o-glucuronide monosaccharide pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide acetal catechin oxane flavan-3-ol organoheterocyclic compound alcohol benzopyran 5-hydroxyflavonoid methoxybenzene anisole 7-hydroxyflavonoid hydrocarbon derivative phenoxy compound 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 hydroxy acid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton flavonoid-4p-o-glucuronide oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol benzenoid organooxygen compound

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