| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-20 23:48:32 UTC |
|---|
| Update Date | 2025-03-21 18:01:50 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID00034995 |
|---|
| Frequency | 102.3 |
|---|
| Structure | |
|---|
| Chemical Formula | C13H17N3O4S |
|---|
| Molecular Mass | 311.094 |
|---|
| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(=O)O)cc1 |
|---|
| InChI Key | YPEGDZXMDJUCNI-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Kingdom | organic compounds |
|---|
| Superclass | benzenoids |
|---|
| Class | benzene and substituted derivatives |
|---|
| Subclass | benzoic acids and derivatives |
|---|
| Direct Parent | benzoic acids |
|---|
| Geometric Descriptor | aromatic homomonocyclic compounds |
|---|
| Alternative Parents | amino acidsbenzoyl derivativesc-nitro compoundscarboxylic acidsdialkylaminesdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganooxygen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
|---|
| Substituents | carboxylic acidamino acid or derivativesamino acidallyl-type 1,3-dipolar organic compoundbenzoylorganosulfur compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumbenzoic acidsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundsecondary aminearomatic homomonocyclic compoundmonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
|---|
