| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:03:19 UTC |
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| Update Date | 2025-03-21 18:28:09 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00070092 |
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| Frequency | 43.0 |
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| Structure | |
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| Chemical Formula | C13H18N4O8 |
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| Molecular Mass | 358.1125 |
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| SMILES | Nc1c(C(=O)NC(CC(=O)O)C(=O)O)ncn1C1CC(O)C(O)C1O |
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| InChI Key | NYDZDSUVSQQNSY-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 | 2-heteroaryl carboxamidesalpha amino acidsamino acidsazacyclic compoundscarbonyl compoundscarbonylimidazolescarboxylic acidscyclitols and derivativescyclopentanolsdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesimidazolesn-acyl-alpha amino acidsn-substituted imidazolesorganic oxidesorganopnictogen compoundsprimary aminessecondary carboxylic acid amidesvinylogous amides |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acid2-heteroaryl carboxamideorganic oxideimidazoleorganonitrogen compoundalpha-amino acidorganopnictogen compoundimidazole-4-carbonyl grouporganoheterocyclic compoundazolen-substituted imidazolen-acyl-alpha amino acid or derivativesalcoholvinylogous amideazacyclen-acyl-alpha-amino acidheteroaromatic compoundcyclitol or derivativescyclic alcoholcarboxamide groupcyclopentanolsecondary carboxylic acid amideorganic oxygen compoundaspartic acid or derivativessecondary alcoholdicarboxylic acid or derivativeshydrocarbon derivativeprimary amineorganic nitrogen compoundamineorganooxygen compound |
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