| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:40:07 UTC |
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| Update Date | 2025-03-25 00:46:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02156074 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16N2O6S |
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| Molecular Mass | 328.0729 |
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| SMILES | CSCCC(NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O |
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| InChI Key | HODYBYLCNDCBRJ-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 | methionine and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidscarbonyl compoundscarboxylic acidsdialkylthioethersfatty acylshydrocarbon derivativeshydroxy fatty acidsmonocarboxylic acids and derivativesn-acyl-alpha amino acidsnitroaromatic compoundsnitrobenzenesnitrophenolsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenylacetamidespropargyl-type 1,3-dipolar organic compoundssecondary carboxylic acid amidessulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidorganic oxoazaniumnitrophenolphenylacetamidenitrobenzenen-acyl-alpha amino acid or derivativesnitroaromatic compoundsulfenyl compoundn-acyl-alpha-amino aciddialkylthioetherorganic 1,3-dipolar compoundcarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesthia fatty acidorganic oxygen compoundthioethermethionine or derivativesphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundorganic hyponitrite |
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