| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:37:04 UTC |
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| Update Date | 2025-03-25 00:45:25 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02148926 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H18N8O5 |
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| Molecular Mass | 402.14 |
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| SMILES | Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(NC(CC(=O)O)C(=O)O)nc1)=N2 |
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| InChI Key | LJBNZHAGJAGBHY-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 heteropolycyclic compounds |
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| Alternative Parents | 2-halopyridinesalpha amino acidsamino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativeshydroxypyridinesimidolactamsketiminesorganic oxidesorganopnictogen compoundspolyhalopyridinesprimary aminespropargyl-type 1,3-dipolar organic compoundspterins and derivativespyrimidonessecondary alkylarylaminesvinylogous amides |
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| Substituents | ketiminecarbonyl groupcarboxylic acidamino acidiminepolyhalopyridinepyrimidonepteridinepyrimidinepropargyl-type 1,3-dipolar organic compoundorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compound2-halopyridineimidolactamorganoheterocyclic compoundvinylogous amidepterinazacycleheteroaromatic compoundhydroxypyridineorganic 1,3-dipolar compoundsecondary aminesecondary aliphatic/aromatic aminepyridineorganic oxygen compoundaspartic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeprimary amineorganic nitrogen compoundamineorganooxygen compound |
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