| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:17:10 UTC |
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| Update Date | 2025-03-25 00:59:59 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02240475 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H21NO5S2 |
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| Molecular Mass | 335.0861 |
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| SMILES | NC(CCSC1C(=O)CSC1CCCCC(=O)O)C(=O)O |
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| InChI Key | IBKBRWFTBZIYCK-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 heteromonocyclic compounds |
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| Alternative Parents | carboxylic acidscyclic ketonesdialkylthioethersdicarboxylic acids and derivativesheterocyclic fatty acidshydrocarbon derivativesmedium-chain fatty acidsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundssulfenyl compoundsthia fatty acidsthiolanes |
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| Substituents | thiolanefatty acylcarbonyl groupcarboxylic acidheterocyclic fatty acidfatty acidcyclic ketoneorganosulfur compoundketoneorganic oxidealiphatic heteromonocyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidorganoheterocyclic compoundsulfenyl compounddialkylthioetherthia fatty acidorganic oxygen compoundthioetherdicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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