| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:46:12 UTC |
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| Update Date | 2025-03-21 18:00:48 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00029438 |
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| Frequency | 126.9 |
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| Structure | |
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| Chemical Formula | C13H17N2O5S+ |
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| Molecular Mass | 313.0853 |
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| SMILES | C[N+](C)(C(Cc1c[nH]c2ccccc12)C(=O)O)S(=O)(=O)O |
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| InChI Key | DOKMKZHADQIOGA-UHFFFAOYSA-O |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | alpha amino acids |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | azacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesindolesmonocarboxylic acids and derivativesorganic cationsorganic oxidesorganic sulfuric acids and derivativesorganonitrogen compoundsorganopnictogen compoundspyrroles |
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| Substituents | carbonyl groupcarboxylic acidorganic sulfuric acid or derivativesazacycleindoleheteroaromatic compoundindole or derivativesorganic oxidemonocarboxylic acid or derivativesorganic oxygen compoundaromatic heteropolycyclic compoundpyrroleorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydrocarbon derivativebenzenoidorganic nitrogen compoundorganic cationorganoheterocyclic compoundorganooxygen compound |
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