| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:21:12 UTC |
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| Update Date | 2025-03-21 18:36:57 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00113250 |
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| Frequency | 23.4 |
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| Structure | |
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| Chemical Formula | C12H19NO9S |
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| Molecular Mass | 353.0781 |
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| SMILES | NC(CSC1CC(O)(C(=O)O)CC(O)C1(O)CC(=O)O)C(=O)O |
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| InChI Key | KMGNCIPTFPWJFN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic oxygen compounds |
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| Class | organooxygen compounds |
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| Subclass | alcohols and polyols |
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| Direct Parent | quinic acids and derivatives |
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| Geometric Descriptor | aliphatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsalpha hydroxy acids and derivativescarbonyl compoundscarboxylic acidscyclohexanolscysteine and derivativesdialkylthioethersfatty acylshydrocarbon derivativeshydroxy fatty acidsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfenyl compoundstertiary alcoholsthia fatty acidstricarboxylic acids and derivatives |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidalpha-hydroxy acidtricarboxylic acid or derivativesalpha-amino acid or derivativesorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidsulfenyl compounddialkylthioethercyclohexanolhydroxy acidtertiary alcoholthia fatty acidthioethercysteine or derivativessecondary alcoholaliphatic homomonocyclic compoundhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundquinic acid |
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