| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:17:10 UTC |
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| Update Date | 2025-03-25 00:59:59 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02240478 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C15H21NO9S |
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| Molecular Mass | 391.0937 |
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| SMILES | NC(CCS(=O)(=O)OC(=O)CCC(O)Cc1ccc(O)c(O)c1)C(=O)O |
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| InChI Key | HEXJIUDBIMBQJY-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 | alpha amino acids |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsbenzene and substituted derivativescarbocyclic fatty acidscarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativeshydrocarbon derivativeshydroxy fatty acidsmonoalkylaminesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsorganosulfonic acids and derivativessecondary alcoholsshort-chain hydroxy acids and derivativessulfonylsthia fatty acids |
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| Substituents | fatty acylcarbocyclic fatty acidorganosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupcarboxylic acidshort-chain hydroxy acid1-hydroxy-2-unsubstituted benzenoidfatty acidorganosulfur compoundorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidalcohol1-hydroxy-4-unsubstituted benzenoidaromatic homomonocyclic compoundthia fatty acidsulfonylorganic oxygen compoundorganic sulfonic acid or derivativessecondary alcoholdicarboxylic acid or derivativesphenolhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundorganooxygen compound |
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