| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 00:22:12 UTC |
|---|
| Update Date | 2025-03-21 18:37:25 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00115664 |
|---|
| Frequency | 22.7 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H17NO6S |
|---|
| Molecular Mass | 303.0777 |
|---|
| SMILES | CC(C)c1cc(CC(N)C(=O)O)ccc1OS(=O)(=O)O |
|---|
| InChI Key | KZTHCGDALWLAOP-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 | phenylalanine and derivatives |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | alpha amino acidsamphetamines and derivativescarbonyl compoundscarboxylic acidscumeneshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundsphenylpropanesphenylpropanoic acidsphenylsulfatessulfuric acid monoesters |
|---|
| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acid3-phenylpropanoic-acidphenylpropanephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundcumenearylsulfateamphetamine or derivativesorganic sulfuric acid or derivativesaromatic homomonocyclic compoundmonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
|---|
