| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:13:46 UTC |
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| Update Date | 2025-03-21 18:33:16 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00095026 |
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| Frequency | 29.2 |
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| Structure | |
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| Chemical Formula | C13H19N3O5S |
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| Molecular Mass | 329.1045 |
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| SMILES | CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])C(=O)O)o1 |
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| InChI Key | RWYOOTHZUZEWKU-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 | aromatic heteromonocyclic compounds |
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| Alternative Parents | amino acidsaralkylaminesc-nitro compoundscarbonyl compoundscarboxylic acidsdialkylaminesdialkylthioethersfuransheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundsoxacyclic compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compoundstrialkylamines |
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| Substituents | furancarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acidallyl-type 1,3-dipolar organic compoundorganosulfur compoundaralkylamineorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic oxoazaniumtertiary amineorganoheterocyclic compoundsecondary aliphatic aminesulfenyl compounddialkylthioetherheteroaromatic compoundtertiary aliphatic amineorganic 1,3-dipolar compoundsecondary amineoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundamineorganooxygen compoundorganic hyponitrite |
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