DeepMet

Record Information
HMDB Status	predicted
Creation Date	2024-02-21 00:25:03 UTC
Update Date	2025-03-21 18:38:46 UTC
HMDB ID	HMDB0127778
Metabolite Identification
DeepMet ID	DMID00122505
Name	4-hydroxy-5-[3-methoxy-4-(sulfooxy)phenyl]pentanoic acid
Frequency	21.1
Structure
Chemical Formula	C₁₂H₁₆O₈S
Molecular Mass	320.0566
SMILES	COc1cc(CC(O)CCC(=O)O)ccc1OS(=O)(=O)O
InChI Key	GUEAZORXKKSCMA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	lipids and lipid-like molecules
Class	fatty acyls
Subclass	fatty acids and conjugates
Direct Parent	sulfated fatty acids
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	alkyl aryl ethers anisoles carbocyclic fatty acids carbonyl compounds carboxylic acids hydrocarbon derivatives hydroxy fatty acids medium-chain fatty acids medium-chain hydroxy acids and derivatives methoxybenzenes monocarboxylic acids and derivatives organic oxides phenoxy compounds phenylsulfates secondary alcohols sulfuric acid monoesters
Substituents	carbocyclic fatty acid phenol ether monocyclic benzene moiety sulfuric acid monoester carbonyl group ether carboxylic acid alkyl aryl ether carboxylic acid derivative medium-chain hydroxy acid phenylsulfate organic oxide medium-chain fatty acid hydroxy fatty acid arylsulfate alcohol organic sulfuric acid or derivatives methoxybenzene aromatic homomonocyclic compound monocarboxylic acid or derivatives organic oxygen compound sulfated fatty acid anisole secondary alcohol sulfate-ester hydrocarbon derivative benzenoid phenoxy compound sulfuric acid ester organooxygen compound

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