| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:02:23 UTC |
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| Update Date | 2025-03-25 00:54:29 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02206685 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C8H9NO9S2 |
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| Molecular Mass | 326.9719 |
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| SMILES | O=C(CO)Nc1c(OS(=O)(=O)O)cccc1S(=O)(=O)O |
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| InChI Key | DKKBIBWQSUSXAB-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 | phenylsulfates |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsalcohols and polyolsanilidesarylsulfonic acids and derivativesbenzenesulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acids and derivativeshydrocarbon derivativesn-arylamidesorganic oxidesorganopnictogen compoundsorganosulfonic acidsphenoxy compoundssecondary carboxylic acid amidessulfonylssulfuric acid monoesters |
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| Substituents | organosulfonic acid or derivativesmonocyclic benzene moietysulfuric acid monoestercarbonyl grouporganosulfonic acidn-arylamidebenzenesulfonateorganosulfur compoundcarboxylic acid derivativephenylsulfateorganic oxideorganonitrogen compoundorganopnictogen compoundbenzenesulfonyl groupalcohol1-sulfo,2-unsubstituted aromatic compoundcarboxamide grouparomatic homomonocyclic compoundanilidesecondary carboxylic acid amidesulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativessulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compound |
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