| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:50:44 UTC |
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| Update Date | 2025-03-21 18:02:47 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00040277 |
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| Frequency | 142.2 |
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| Structure | |
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| Chemical Formula | C11H17N3O4 |
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| Molecular Mass | 255.1219 |
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| SMILES | CC(C)C(NC(Cc1c[nH]cn1)C(=O)O)C(=O)O |
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| InChI Key | KGPCTVWKGIGKNF-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 | valine and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesimidazolesorganic oxidesorganopnictogen compounds |
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| Substituents | carbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acidorganic oxideimidazoleorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundazolesecondary aliphatic amineazacyclevaline or derivativesheteroaromatic compoundsecondary amineorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamine |
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