| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:28:44 UTC |
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| Update Date | 2025-03-21 18:40:46 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00131193 |
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| Frequency | 19.3 |
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| Structure | |
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| Chemical Formula | C13H17NO5S |
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| Molecular Mass | 299.0827 |
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| SMILES | COc1cc(C(=O)CSCCC(N)C(=O)O)ccc1O |
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| InChI Key | VNLUXGUPTDCQHL-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 | 1-hydroxy-2-unsubstituted benzenoidsalkyl aryl ethersalpha amino acidsanisolesaryl alkyl ketonesbenzoyl derivativescarboxylic acidsdialkylthioethersfatty acylshydrocarbon derivativeshydroxy fatty acidsmethoxybenzenesmethoxyphenolsmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsphenoxy compoundssulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylphenol ethermonocyclic benzene moietyethercarboxylic acidaryl alkyl ketonebenzoyl1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalpha-amino acid or derivativesalkyl aryl etherorganosulfur compoundcarboxylic acid derivativeorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidsulfenyl compounddialkylthioethermethoxybenzenearomatic homomonocyclic compoundmonocarboxylic acid or derivativesthia fatty acidthioetheranisolephenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundphenoxy compoundalkyl-phenylketone |
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