DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 14:50:19 UTC
Update Date	2025-03-25 00:50:10 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02179209
Frequency	0.5
Structure
Chemical Formula	C₂₂H₂₂O₁₄S
Molecular Mass	542.073
SMILES	COc1ccc(C2CC(=O)c3c(O)cc(OS(=O)O)cc3O2)cc1OC1C(O)OC(C(=O)O)C(O)C1O
InChI Key	PRLHYSKFANXSJF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	flavonoids
Subclass	o-methylated flavonoids
Direct Parent	4'-o-methylated flavonoids
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids alkyl aryl ethers anisoles aryl alkyl ketones beta hydroxy acids and derivatives carboxylic acids chromones flavanones glucuronic acid derivatives hemiacetals hydrocarbon derivatives methoxybenzenes monocarboxylic acids and derivatives monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols vinylogous acids
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid aryl alkyl ketone glucuronic acid or derivatives 1-benzopyran flavanone flavan 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid ketone beta-hydroxy acid saccharide organic oxide chromone aromatic heteropolycyclic compound chromane hemiacetal oxane organoheterocyclic compound 1,2-diol alcohol benzopyran pyran carboxylic acid or derivatives 5-hydroxyflavonoid hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene oxacycle vinylogous acid monocarboxylic acid or derivatives organic oxygen compound pyran anisole secondary alcohol 4p-methoxyflavonoid-skeleton hydrocarbon derivative benzenoid phenoxy compound organooxygen compound aryl ketone

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