DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-20 23:50:20 UTC
Update Date	2025-03-21 18:02:38 UTC
HMDB ID	HMDB0128060
Metabolite Identification
DeepMet ID	DMID00039306
Name	3,4,5-trihydroxy-6-({3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoyl}oxy)oxane-2-carboxylic acid
Frequency	88.6
Structure
Chemical Formula	C₁₆H₁₈O₁₃S
Molecular Mass	450.0468
SMILES	COc1cc(C=CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)ccc1OS(=O)(=O)O
InChI Key	TUAASLQYZGUKTH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	o-glucuronides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	acetals alkyl aryl ethers anisoles beta hydroxy acids and derivatives carbonyl compounds carboxylic acids cinnamic acids and derivatives dicarboxylic acids and derivatives enoate esters fatty acid esters glucuronic acid derivatives hydrocarbon derivatives methoxybenzenes monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds phenylsulfates pyran carboxylic acids secondary alcohols sulfuric acid monoesters
Substituents	fatty acyl phenol ether monocyclic benzene moiety carbonyl group sulfuric acid monoester ether carboxylic acid aromatic heteromonocyclic compound o-glucuronide monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid 1-o-glucuronide phenylsulfate alpha,beta-unsaturated carboxylic ester cinnamic acid or derivatives beta-hydroxy acid organic oxide acetal arylsulfate oxane organoheterocyclic compound enoate ester alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives hydroxy acid methoxybenzene oxacycle fatty acid ester pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives sulfate-ester hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester

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