| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:15:30 UTC |
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| Update Date | 2025-03-25 00:59:23 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02236707 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H37N4O8S+ |
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| Molecular Mass | 517.2327 |
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| SMILES | CS(=O)(=O)CCC[n+]1cc(CCC(N)C(=O)O)c(CCCC(N)C(=O)O)c(CCC(N)C(=O)O)c1 |
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| InChI Key | CGOCEYWCXRQYRH-UHFFFAOYSA-O |
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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 | aromatic heteromonocyclic compounds |
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| Alternative Parents | azacyclic compoundscarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesmethylpyridinesmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspolyhalopyridinessulfonestricarboxylic acids and derivatives |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundpolyhalopyridinetricarboxylic acid or derivativesorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic cationorganoheterocyclic compoundazacycleheteroaromatic compoundhydroxypyridinemethylpyridinesulfonylpyridineorganic oxygen compoundhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compoundsulfone |
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