| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:52:42 UTC |
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| Update Date | 2025-03-25 00:51:04 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02184608 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H30N3O6+ |
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| Molecular Mass | 432.2129 |
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| SMILES | NC(CCCc1cc[n+](CC(O)c2ccc(O)cc2)cc1CCC(N)C(=O)O)C(=O)O |
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| InChI Key | XGTGUEISWDABCO-UHFFFAOYSA-O |
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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 | alpha amino acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsamino fatty acidsaromatic alcoholsazacyclic compoundsbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundsheterocyclic fatty acidshydrocarbon derivativeshydroxy fatty acidshydroxypyridinesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspolyhalopyridinessecondary alcohols |
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| Substituents | aromatic alcoholfatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundheterocyclic fatty acidpolyhalopyridine1-hydroxy-2-unsubstituted benzenoidfatty acidmedium-chain hydroxy acidorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidhydroxy fatty acidorganic cationorganoheterocyclic compoundalcoholazacycleheteroaromatic compoundhydroxypyridineamino fatty acidpyridineorganic oxygen compoundsecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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