| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:59 UTC |
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| Update Date | 2025-03-25 00:47:53 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02164695 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H23NO4S |
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| Molecular Mass | 289.1348 |
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| SMILES | CC1(C)C=CC(O)CC1(O)CSCCC(N)C(=O)O |
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| InChI Key | BXFFBEWQYDHWFK-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 | aliphatic homomonocyclic compounds |
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| Alternative Parents | carbocyclic fatty acidscarbonyl compoundscarboxylic acidsdialkylthioethersfatty acylshydrocarbon derivativeshydroxy fatty acidsmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssecondary alcoholsshort-chain hydroxy acids and derivativessulfenyl compoundstertiary alcoholsthia fatty acids |
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| Substituents | fatty acylcarbocyclic fatty acidcarbonyl groupcarboxylic acidshort-chain hydroxy acidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidalcoholsulfenyl compounddialkylthioethertertiary alcoholmonocarboxylic acid or derivativesthia fatty acidorganic oxygen compoundthioethersecondary alcoholaliphatic homomonocyclic compoundhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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