| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:10:33 UTC |
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| Update Date | 2025-03-25 00:57:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02225609 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H18N2O5S |
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| Molecular Mass | 302.0936 |
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| SMILES | CC(C)C(NC(=O)C1=NC(C(=O)O)CCSC1)C(=O)O |
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| InChI Key | KGRNPQSJQQZWGE-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 | n-acyl-alpha amino acids |
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| Geometric Descriptor | aliphatic heteromonocyclic compounds |
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| Alternative Parents | alpha amino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsdialkylthioethersdicarboxylic acids and derivativesheterocyclic fatty acidshydrocarbon derivativesketiminesmethyl-branched fatty acidsorganic oxidesorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssecondary carboxylic acid amidesvaline and derivatives |
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| Substituents | fatty acylketiminecarbonyl groupcarboxylic acidheterocyclic fatty acidiminefatty acidpropargyl-type 1,3-dipolar organic compoundorganic oxidealiphatic heteromonocyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundmethyl-branched fatty acidazacyclen-acyl-alpha-amino aciddialkylthioethervaline or derivativesorganic 1,3-dipolar compoundcarboxamide groupbranched fatty acidsecondary carboxylic acid amideorganic oxygen compoundthioetherdicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compound |
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