DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:06 UTC
Update Date	2025-03-21 18:05:35 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057670
Frequency	55.0
Structure
Chemical Formula	C₁₁H₁₅NO₇S
Molecular Mass	305.0569
SMILES	NC(CCC(=O)OS(=O)(=O)O)Cc1ccc(O)c(O)c1
InChI Key	TYLXORZBHVBALS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	gamma amino acids and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids amphetamines and derivatives benzene and substituted derivatives carbonyl compounds hydrocarbon derivatives monoalkylamines monocarboxylic acids and derivatives organic oxides organonitrogen compounds organopnictogen compounds sulfuric acid monoesters
Substituents	monocyclic benzene moiety sulfuric acid monoester carbonyl group organic sulfuric acid or derivatives gamma amino acid or derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid aromatic homomonocyclic compound organic oxide monocarboxylic acid or derivatives organic oxygen compound organonitrogen compound organopnictogen compound phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound sulfuric acid ester organooxygen compound amphetamine or derivatives

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