| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:20:07 UTC |
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| Update Date | 2025-03-25 01:01:10 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02247427 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H23N7O5 |
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| Molecular Mass | 417.1761 |
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| SMILES | Nc1nc2c([nH]1)NCC(CNc1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1)CN2 |
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| InChI Key | KFWXYBYSQYOJKL-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 acidsazacyclic compoundsbenzoyl derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundshippuric acids and derivativeshydrocarbon derivativesimidazolesimidolactamsn-acyl-alpha amino acidsorganic oxidesorganopnictogen compoundsphenylalkylaminesprimary aminessecondary alkylarylaminessecondary carboxylic acid amides |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidamino acidbenzoylbenzamideorganic oxidearomatic heteropolycyclic compoundimidazoleorganonitrogen compoundalpha-amino acidorganopnictogen compoundimidolactamorganoheterocyclic compoundazolen-acyl-alpha amino acid or derivativesazacyclen-acyl-alpha-amino acidhippuric acid or derivativesheteroaromatic compoundbenzoic acid or derivativessecondary aminecarboxamide groupsecondary aliphatic/aromatic aminesecondary carboxylic acid amidepara-diazepineorganic oxygen compoundaspartic acid or derivativesdicarboxylic acid or derivativesphenylalkylaminehydrocarbon derivativebenzenoidprimary amineorganic nitrogen compoundamineorganooxygen compound |
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