| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:46:59 UTC |
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| Update Date | 2025-03-25 00:49:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02171543 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H24N4O7S |
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| Molecular Mass | 416.1366 |
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| SMILES | CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC(CC(=O)O)C(=O)O)o1 |
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| InChI Key | VRACLJIXFIPKMG-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 | aspartic acid and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidsaralkylaminesc-nitro compoundscarbonyl compoundscarboxylic acidsdialkylaminesdialkylthioethersdicarboxylic acids and derivativesfuransheteroaromatic compoundshydrocarbon 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 amineoxacycleorganic oxygen compoundthioetheraspartic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundamineorganooxygen compoundorganic hyponitrite |
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