DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:07:48 UTC
Update Date	2025-03-25 00:56:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02219385
Frequency	0.5
Structure
Chemical Formula	C₁₈H₂₂O₁₄S
Molecular Mass	494.073
SMILES	COc1cc(CC2CCC(=O)O2)cc(O)c1OS(=O)(=O)OC1OC(C(=O)O)C(O)C(O)C1O
InChI Key	YSJLZHTVJRSXIW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic oxygen compounds
Class	organooxygen compounds
Subclass	carbohydrates and carbohydrate conjugates
Direct Parent	glucuronic acid derivatives
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids alkyl aryl ethers alkyl sulfates anisoles arylsulfates beta hydroxy acids and derivatives carbonyl compounds carboxylic acid esters carboxylic acids dicarboxylic acids and derivatives gamma butyrolactones hydrocarbon derivatives methoxybenzenes methoxyphenols monosaccharides organic oxides oxacyclic compounds oxanes phenoxy compounds pyran carboxylic acids secondary alcohols sulfuric acid diesters tetrahydrofurans
Substituents	phenol ether monocyclic benzene moiety carbonyl group ether carboxylic acid glucuronic acid or derivatives aromatic heteromonocyclic compound methoxyphenol 1-hydroxy-2-unsubstituted benzenoid monosaccharide alkyl aryl ether carboxylic acid derivative pyran carboxylic acid lactone beta-hydroxy acid organic oxide sulfuric acid diester alkyl sulfate arylsulfate oxane organoheterocyclic compound alcohol pyran carboxylic acid or derivatives organic sulfuric acid or derivatives tetrahydrofuran hydroxy acid 1-hydroxy-4-unsubstituted benzenoid methoxybenzene gamma butyrolactone oxacycle pyran anisole carboxylic acid ester secondary alcohol dicarboxylic acid or derivatives phenol hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester

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