| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:55:49 UTC |
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| Update Date | 2025-03-21 18:04:42 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00052367 |
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| Frequency | 62.2 |
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| Structure | |
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| Chemical Formula | C13H16N2O5S |
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| Molecular Mass | 312.078 |
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| SMILES | CC(=O)NCCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12 |
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| InChI Key | MZVPYTHNTKSVFO-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 | organic sulfuric acids and derivatives |
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| Subclass | arylsulfates |
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| Direct Parent | arylsulfates |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | acetamidesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acids and derivativesheteroaromatic compoundshydrocarbon derivativesindolesorganic oxidesorganonitrogen compoundsorganopnictogen compoundspyrrolessecondary carboxylic acid amidessulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupindolecarboxylic acid derivativeorganic oxidearomatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundarylsulfateorganoheterocyclic compoundacetamideazacycleheteroaromatic compoundindole or derivativescarboxamide groupsecondary carboxylic acid amideorganic oxygen compoundpyrrolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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