| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:40:37 UTC |
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| Update Date | 2025-03-25 00:46:45 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02157152 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C9H13NO5S |
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| Molecular Mass | 247.0514 |
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| SMILES | O=C=C(NCC(=O)O)C(S)CCCC(=O)O |
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| InChI Key | SLWVHZFHNFVLTD-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 acyclic compounds |
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| Alternative Parents | alkylthiolsamino acidscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativesfatty acylshydrocarbon derivativesmedium-chain fatty acidsorganic oxidesorganopnictogen compoundsorganosulfur compoundsthia fatty acidsynolates |
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| Substituents | fatty acylaliphatic acyclic compoundcarbonyl groupcarboxylic acidamino acidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidsecondary aliphatic aminesecondary aminethia fatty acidorganic oxygen compoundynolatedicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundalkylthiolorganooxygen compoundamine |
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