DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:41:19 UTC
Update Date	2025-03-21 17:59:01 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00018232
Frequency	227.9
Structure
Chemical Formula	C₁₇H₂₀O₁₄S
Molecular Mass	480.0574
SMILES	COc1cc(C=CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc(OC)c1OS(=O)(=O)O
InChI Key	DKZCNUVHGOEOCS-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 dimethoxybenzenes enoate esters fatty acid esters glucuronic acid derivatives hydrocarbon derivatives 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 dimethoxybenzene 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 m-dimethoxybenzene 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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