| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:15:38 UTC |
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| Update Date | 2025-03-21 18:34:11 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00099577 |
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| Frequency | 27.6 |
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| Structure | |
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| Chemical Formula | C9H18N2O4 |
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| Molecular Mass | 218.1267 |
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| SMILES | CCC(C)C(NC(CN)C(=O)O)C(=O)O |
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| InChI Key | XBJZIJHNTWIAIQ-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 | isoleucine and derivatives |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | alpha amino acidsamino acidscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativeshydrocarbon derivativesmethyl-branched fatty acidsmonoalkylaminesorganic oxidesorganopnictogen compounds |
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| Substituents | fatty acylaliphatic acyclic compoundcarbonyl groupcarboxylic acidamino acidfatty acidorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundisoleucine or derivativessecondary aliphatic aminemethyl-branched fatty acidsecondary aminebranched fatty acidorganic oxygen compounddicarboxylic acid or derivativeshydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundorganooxygen compoundamine |
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