| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 15:17:19 UTC |
|---|
| Update Date | 2025-03-25 01:00:02 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02240842 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C13H18N2O6S |
|---|
| Molecular Mass | 330.0886 |
|---|
| SMILES | CC(C)C(C(=O)O)N(CC(=O)O)S(=O)(=O)c1ccc(N)cc1 |
|---|
| InChI Key | UGTOKZKGNXNLTB-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 | valine and derivatives |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | alpha amino acidsamino acidsaminosulfonyl compoundsbenzenesulfonamidesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesorganopnictogen compoundsorganosulfonamidesprimary amines |
|---|
| Substituents | organosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupcarboxylic acidamino acidorganosulfur compoundorganosulfonic acid amideorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundbenzenesulfonyl groupbenzenesulfonamideaminosulfonyl compoundvaline or derivativesaromatic homomonocyclic compoundsulfonylorganic oxygen compoundorganic sulfonic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundamineorganooxygen compound |
|---|
