| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:53:56 UTC |
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| Update Date | 2025-03-25 00:51:31 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02187492 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H16N2O6 |
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| Molecular Mass | 296.1008 |
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| SMILES | CC(C)C(NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O |
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| InChI Key | GFZVGDCAZYZPTP-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 | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidscarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesnitroaromatic compoundsnitrobenzenesnitrophenolsorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganonitrogen compoundsorganopnictogen compoundsphenylacetamidespropargyl-type 1,3-dipolar organic compoundssecondary carboxylic acid amidesvaline and derivatives |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidallyl-type 1,3-dipolar organic compound1-hydroxy-2-unsubstituted benzenoidorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganic oxoazaniumnitrophenolphenylacetamidenitrobenzenenitroaromatic compoundn-acyl-alpha-amino acidvaline or derivativesorganic 1,3-dipolar compoundcarboxamide grouparomatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundorganic hyponitrite |
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