| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:26:37 UTC |
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| Update Date | 2025-03-21 18:39:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00126142 |
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| Frequency | 20.3 |
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| Structure | |
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| Chemical Formula | C11H13NO6S |
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| Molecular Mass | 287.0464 |
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| SMILES | NC(CCS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)O |
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| InChI Key | WLTNMSJOTNIEPZ-UHFFFAOYSA-N |
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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 homomonocyclic compounds |
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| Alternative Parents | benzenesulfonyl compoundsbenzoic acidsbenzoyl derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesfatty acylshydrocarbon derivativesmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfonesthia fatty acids |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidbenzoylorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundbenzoic acidbenzenesulfonyl groupbenzoic acid or derivativesaromatic homomonocyclic compoundthia fatty acidsulfonylorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compoundsulfone |
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