| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:09:24 UTC |
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| Update Date | 2025-03-25 00:57:10 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02223112 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H19N2O9S+ |
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| Molecular Mass | 379.0806 |
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| SMILES | NC(CCCC[n+]1cc(O)c(CC(=O)O)c(OS(=O)(=O)O)c1)C(=O)O |
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| InChI Key | YQAVXYJTWYENET-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 | alpha amino acidsarylsulfatesazacyclic 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 oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundmedium-chain fatty acidhydroxy fatty acidarylsulfateorganic 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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