| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:38:28 UTC |
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| Update Date | 2025-03-25 00:45:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02152226 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H22N2O10S |
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| Molecular Mass | 446.0995 |
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| SMILES | NC(Cc1c(C2OC(CO)C(O)C(OS(=O)(=O)O)C2O)[nH]c2ccccc12)C(=O)O |
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| InChI Key | XJFLJULJDNPBQE-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 heteropolycyclic compounds |
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| Alternative Parents | alkyl sulfatesazacyclic compoundsbenzenoidscarbonyl compoundscarboxylic acidsdialkyl ethersheteroaromatic compoundshydrocarbon derivativesindolesmonoalkylaminesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesprimary alcoholspyrrolessecondary alcoholssulfuric acid monoesters |
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| Substituents | sulfuric acid monoestercarbonyl groupethercarboxylic acidindolemonosaccharidedialkyl ethersaccharideorganic oxidearomatic heteropolycyclic compoundalkyl sulfateorganonitrogen compoundalpha-amino acidorganopnictogen compoundoxaneprimary alcoholorganoheterocyclic compoundalcoholorganic sulfuric acid or derivativesazacycleheteroaromatic compoundindole or derivativesoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundpyrrolesecondary alcoholsulfate-esterhydrocarbon derivativebenzenoidprimary aliphatic amineorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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