| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:22:46 UTC |
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| Update Date | 2025-03-25 01:02:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02253389 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C20H21N7O6 |
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| Molecular Mass | 455.1553 |
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| SMILES | Nc1nc2c(c(=O)[nH]1)N=C1CN(c3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)CC1CN2 |
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| InChI Key | IIMCJRPWJDJSLL-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 | 1,4-diazepinesalpha amino acidsamino acidsaminobenzamidesaniline and substituted anilinesazacyclic compoundsbenzoyl derivativescarbonyl compoundscarboxylic acidsdialkylarylaminesdicarboxylic acids and derivativesheteroaromatic compoundshippuric acids and derivativeshydrocarbon derivativesimidolactamsketimineslactamsn-acyl-alpha amino acidsorganic oxidesorganopnictogen compoundsphenylpyrrolidinesprimary aminespropargyl-type 1,3-dipolar organic compoundspyrimidodiazepinespyrimidonespyrrolessecondary alkylarylaminessecondary carboxylic acid amidesvinylogous amides |
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| Substituents | monocyclic benzene moietylactamcarboxylic acidbenzoylorganonitrogen compoundalpha-amino acidaminobenzoic acid or derivativesorganoheterocyclic compoundn-acyl-alpha amino acid or derivativesvinylogous amideazacyclen-acyl-alpha-amino acidheteroaromatic compoundorganic 1,3-dipolar compoundsecondary aliphatic/aromatic aminesecondary carboxylic acid amidepara-diazepinepyrroleaspartic acid or derivativesdicarboxylic acid or derivativeshydrocarbon derivativeprimary amineamineketiminecarbonyl group1-phenylpyrrolidineamino acidiminepyrimidonebenzamidepyrimidinepropargyl-type 1,3-dipolar organic compoundorganic oxidearomatic heteropolycyclic compoundtertiary aliphatic/aromatic amineorganopnictogen compoundpyrimidodiazepinedialkylarylaminepyrrolidineimidolactamtertiary aminehippuric acid or derivativesaniline or substituted anilinesbenzoic acid or derivativessecondary aminecarboxamide groupaminobenzamideorganic oxygen compoundbenzenoidorganic nitrogen compoundorganooxygen compound |
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