| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 14:51:26 UTC |
|---|
| Update Date | 2025-03-25 00:50:34 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02181811 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C16H16N2O4S |
|---|
| Molecular Mass | 332.0831 |
|---|
| SMILES | O=C(O)C1=NC(=CC=NC(Cc2ccccc2)C(=O)O)CSC1 |
|---|
| InChI Key | CIKIWWLNXBUCCW-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 heteromonocyclic compounds |
|---|
| Alternative Parents | aldiminesalpha amino acidsamphetamines and derivativesazacyclic compoundsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativeshydrocarbon derivativesketiminesorganic oxidesorganopnictogen compoundsphenylpropanoic acidspropargyl-type 1,3-dipolar organic compounds |
|---|
| Substituents | ketiminemonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidiminepropargyl-type 1,3-dipolar organic compoundaldimineorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundamphetamine or derivativesazacycledialkylthioetherorganic 1,3-dipolar compoundphenylalanine or derivativesorganic oxygen compoundthioetherdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
|---|
