| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:40:05 UTC |
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| Update Date | 2025-03-25 00:46:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02155988 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H16N2O4S |
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| Molecular Mass | 284.0831 |
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| SMILES | CSCCC(N=CC=C1C=NC(C(=O)O)C1)C(=O)O |
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| InChI Key | SHMAJNSVIPGRNC-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 | aldiminesazacyclic compoundscarbonyl compoundscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesfatty acylsheterocyclic fatty acidshydrocarbon derivativesorganic oxidesorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundspyrroline 2-carboxylic acidssulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylcarbonyl groupcarboxylic acidheterocyclic fatty acidimineorganosulfur compoundpropargyl-type 1,3-dipolar organic compoundaldimineorganic oxidealiphatic heteromonocyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundsulfenyl compoundazacycledialkylthioetherpyrroline carboxylic acid or derivativesorganic 1,3-dipolar compoundpyrroline 2-carboxylic acidthia fatty acidpyrrolineorganic oxygen compoundpyrroline carboxylic acidthioetherdicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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