| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 15:02:17 UTC |
|---|
| Update Date | 2025-03-25 00:54:27 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02206456 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C12H17N3O7S2 |
|---|
| Molecular Mass | 379.0508 |
|---|
| SMILES | NC(CCCNC(=S)Nc1ccc(OS(=O)(=O)O)cc1O)C(=O)O |
|---|
| InChI Key | IWBOMXUPBRARRN-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | organic acids and derivatives |
|---|
| Class | organic sulfuric acids and derivatives |
|---|
| Subclass | arylsulfates |
|---|
| Direct Parent | phenylsulfates |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsalpha amino acidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesn-phenylthioureasorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundssulfuric acid monoestersthioureas |
|---|
| Substituents | monocyclic benzene moietysulfuric acid monoestercarbonyl groupthioureacarboxylic acidn-phenylthiourea1-hydroxy-2-unsubstituted benzenoidalpha-amino acid or derivativesorganosulfur compoundcarboxylic acid derivativephenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compound1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundsulfate-esterphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
|---|
