| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:18 UTC |
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| Update Date | 2025-03-25 00:54:28 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02206488 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H26N3O9S+ |
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| Molecular Mass | 436.1384 |
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| SMILES | NC(CCCC[n+]1cc(O)c(CC(N)C(=O)O)c(CCOS(=O)(=O)O)c1)C(=O)O |
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| InChI Key | NPVLTHACDOZGEQ-UHFFFAOYSA-O |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | lipids and lipid-like molecules |
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| Class | fatty acyls |
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| Subclass | fatty acids and conjugates |
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| Direct Parent | sulfated fatty acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | alkyl sulfatesalpha amino acidsazacyclic compoundscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesheteroaromatic compoundsheterocyclic fatty acidshydrocarbon derivativeshydroxy fatty acidshydroxypyridinesmedium-chain fatty acidsmedium-chain hydroxy acids and derivativesmonoalkylaminesorganic cationsorganic oxidesorganonitrogen compoundsorganopnictogen compoundspolyhalopyridinessulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundheterocyclic fatty acidpolyhalopyridinealpha-amino acid or derivativescarboxylic acid derivativemedium-chain hydroxy acidorganic oxidealkyl sulfateorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidhydroxy fatty acidorganic cationorganoheterocyclic compoundorganic sulfuric acid or derivativesazacycleheteroaromatic compoundhydroxypyridinepyridineorganic oxygen compoundsulfated fatty aciddicarboxylic acid or derivativessulfate-esterhydrocarbon derivativeprimary aliphatic amineorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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