| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:26:40 UTC |
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| Update Date | 2025-03-21 18:39:32 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00126253 |
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| Frequency | 20.3 |
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| Structure | |
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| Chemical Formula | C9H18N4O4S |
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| Molecular Mass | 278.1049 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCCC(N)C(=O)O |
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| InChI Key | DABHCMZOVZQIAX-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 | amino acidsc-nitro compoundscarbonyl compoundscarboxylic acidsdialkylaminesdialkylthioethersfatty acylshydrocarbon derivativesmonoalkylaminesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compoundsthia fatty acids |
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| Substituents | fatty acylaliphatic acyclic compoundcarbonyl groupcarboxylic acidamino acidallyl-type 1,3-dipolar organic compoundorganosulfur compoundorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherorganic 1,3-dipolar compoundsecondary aminemonocarboxylic acid or derivativesthia fatty acidorganic oxygen compoundthioetherhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
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