| Record Information |
|---|
| HMDB Status | Not Available |
|---|
| Creation Date | 2024-02-21 14:52:37 UTC |
|---|
| Update Date | 2025-03-25 00:51:02 UTC |
|---|
| HMDB ID | Not Available |
|---|
| Metabolite Identification |
|---|
| DeepMet ID | DMID02184417 |
|---|
| Frequency | 0.5 |
|---|
| Structure | |
|---|
| Chemical Formula | C16H20N2O9S |
|---|
| Molecular Mass | 416.089 |
|---|
| SMILES | NC(Cc1c(C2OC(CO)C(OS(=O)(=O)O)C2O)[nH]c2ccccc12)C(=O)O |
|---|
| InChI Key | QGXQOPXYBSMMHG-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 | alpha amino acids |
|---|
| Geometric Descriptor | aromatic heteropolycyclic compounds |
|---|
| Alternative Parents | alkyl sulfatesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdialkyl ethersheteroaromatic compoundshydrocarbon derivativesindolesmonoalkylaminesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsprimary alcoholspyrrolessecondary alcoholssulfuric acid monoesterstetrahydrofurans |
|---|
| Substituents | sulfuric acid monoestercarbonyl groupethercarboxylic acidindolemonosaccharidedialkyl ethersaccharideorganic oxidearomatic heteropolycyclic compoundalkyl sulfateorganonitrogen compoundalpha-amino acidorganopnictogen compoundprimary alcoholorganoheterocyclic compoundalcoholorganic sulfuric acid or derivativesazacycletetrahydrofuranheteroaromatic compoundindole or derivativesoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyrrolesecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
|---|
