DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:50 UTC
Update Date	2025-03-25 00:56:36 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219448
Frequency	0.5
Structure
Chemical Formula	C₁₈H₁₈O₈S
Molecular Mass	394.0722
SMILES	COc1cc(C=CC(=O)CCc2ccc(O)c(O)c2)ccc1OS(=O)(=O)O
InChI Key	CLLUZNGZSOXCQK-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	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids acryloyl compounds alkyl aryl ethers anisoles enones hydrocarbon derivatives ketones methoxybenzenes organic oxides phenoxy compounds phenylsulfates sulfuric acid monoesters
Substituents	phenol ether monocyclic benzene moiety carbonyl group sulfuric acid monoester ether 1-hydroxy-2-unsubstituted benzenoid alkyl aryl ether alpha,beta-unsaturated ketone ketone phenylsulfate cinnamic acid or derivatives organic oxide arylsulfate enone organic sulfuric acid or derivatives 1-hydroxy-4-unsubstituted benzenoid methoxybenzene aromatic homomonocyclic compound organic oxygen compound anisole sulfate-ester phenol hydrocarbon derivative benzenoid acryloyl-group phenoxy compound sulfuric acid ester organooxygen compound

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