| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:51:06 UTC |
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| Update Date | 2025-03-25 00:50:27 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02181031 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H14N2O8S |
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| Molecular Mass | 358.0471 |
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| SMILES | O=C(O)CC(NCc1c[nH]c2ccc(OS(=O)(=O)O)cc12)C(=O)O |
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| InChI Key | OJPKAPUPUIXOBT-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 | alpha amino acidsamino acidsarylsulfatesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesindolesorganic oxidesorganopnictogen compoundspyrrolessulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupcarboxylic acidamino acidindoleorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfateorganoheterocyclic compoundsecondary aliphatic amineorganic sulfuric acid or derivativesazacycleheteroaromatic compoundindole or derivativessecondary amineorganic oxygen compoundpyrroleaspartic acid or derivativesdicarboxylic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esterorganooxygen compoundamine |
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