DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:15:24 UTC
Update Date	2025-03-21 18:34:04 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00099054
Frequency	27.7
Structure
Chemical Formula	C₁₂H₁₄O₇S
Molecular Mass	302.046
SMILES	COc1cc(C=CC(C)=O)cc(OC)c1OS(=O)(=O)O
InChI Key	QCHKFLDAYYWWCE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	cinnamic acids and derivatives
Subclass	cinnamic acids and derivatives
Direct Parent	cinnamic acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	acryloyl compounds alkyl aryl ethers anisoles dimethoxybenzenes enones hydrocarbon derivatives ketones organic oxides phenoxy compounds phenylsulfates sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety carbonyl group sulfuric acid monoester ether alkyl aryl ether alpha,beta-unsaturated ketone ketone dimethoxybenzene phenylsulfate cinnamic acid or derivatives organic oxide arylsulfate enone organic sulfuric acid or derivatives methoxybenzene aromatic homomonocyclic compound organic oxygen compound m-dimethoxybenzene anisole sulfate-ester hydrocarbon derivative benzenoid acryloyl-group phenoxy compound sulfuric acid ester organooxygen compound

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