| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:56:32 UTC |
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| Update Date | 2025-03-21 18:04:59 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00053957 |
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| Frequency | 59.8 |
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| Structure | |
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| Chemical Formula | C12H15NO3S |
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| Molecular Mass | 253.0773 |
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| SMILES | NC(CCSCC(=O)c1ccccc1)C(=O)O |
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| InChI Key | BIMDJBXSAJIHBW-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 | carbonyl compounds |
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| Direct Parent | alkyl-phenylketones |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | alpha amino acidsaryl alkyl ketonesbenzoyl derivativescarboxylic acidsdialkylthioethersfatty acylshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylmonocyclic benzene moietycarboxylic acidaryl alkyl ketonebenzoylalpha-amino acid or derivativesorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundsulfenyl compounddialkylthioetheraromatic homomonocyclic compoundmonocarboxylic acid or derivativesthia fatty acidthioetherhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundalkyl-phenylketone |
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