DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:49:37 UTC
Update Date	2025-03-25 00:49:56 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02177650
Frequency	0.5
Structure
Chemical Formula	C₂₃H₂₆O₁₂
Molecular Mass	494.1424
SMILES	COc1cc(C2Oc3cc(O)cc(O)c3CC2CO)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	JDSKFYSGVCVFJE-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 5-hydroxyflavonoids 7-hydroxyflavonoids acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids flavans glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides o-glucuronides organic oxides oxacyclic compounds oxanes phenoxy compounds primary alcohols pyran carboxylic acids secondary alcohols
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives 1-benzopyran flavan o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound chromane oxane primary alcohol organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3p-methoxyflavonoid-skeleton flavonoid-4p-o-glucuronide oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran anisole 7-hydroxyflavonoid secondary alcohol hydrocarbon derivative benzenoid phenoxy compound organooxygen compound

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