DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:00:18 UTC
Update Date	2025-03-21 18:06:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00062843
Frequency	49.2
Structure
Chemical Formula	C₂₂H₂₄O₁₄S
Molecular Mass	544.0887
SMILES	COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)cc3O2)cc1O
InChI Key	PLRJEPSSRAHMDL-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	flavonoid glycosides
Direct Parent	flavonoid-7-o-glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-o-methylated flavonoids 5-hydroxyflavonoids acetals alkyl aryl ethers alkyl sulfates anisoles aryl alkyl ketones chromones flavanones hydrocarbon derivatives methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds secondary alcohols sulfuric acid monoesters vinylogous acids
Substituents	phenol ether monocyclic benzene moiety sulfuric acid monoester ether aryl alkyl ketone 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid methoxyphenol monosaccharide alkyl aryl ether ketone saccharide organic oxide acetal chromone aromatic heteropolycyclic compound alkyl sulfate chromane oxane organoheterocyclic compound flavonoid-7-o-glycoside alcohol benzopyran organic sulfuric acid or derivatives 5-hydroxyflavonoid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene 3'-hydroxyflavonoid oxacycle vinylogous acid organic oxygen compound anisole secondary alcohol 4p-methoxyflavonoid-skeleton sulfate-ester phenol hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester organooxygen compound aryl ketone

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