| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 00:17:49 UTC |
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| Update Date | 2025-03-21 18:35:19 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00105014 |
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| Frequency | 25.8 |
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| Structure | |
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| Chemical Formula | C12H13NO6S |
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| Molecular Mass | 299.0464 |
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| SMILES | COC(=O)CCc1c[nH]c2ccc(OS(=O)(=O)O)cc12 |
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| InChI Key | MCOHSRZJKOPODU-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 | azacyclic compoundsbenzenoidscarbonyl compoundsfatty acid estersheteroaromatic compoundshydrocarbon derivativesindolesmethyl estersmonocarboxylic acids and derivativesorganic oxidesorganonitrogen compoundsorganopnictogen compoundspyrrolessulfuric acid monoesters |
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| Substituents | fatty acylsulfuric acid monoestercarbonyl groupindolecarboxylic acid derivativeorganic oxidemethyl esteraromatic heteropolycyclic compoundorganonitrogen compoundorganopnictogen compoundarylsulfateorganoheterocyclic compoundazacycleheteroaromatic compoundindole or derivativesfatty acid estermonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid esterpyrrolesulfate-esterhydrocarbon derivativebenzenoidorganic nitrogen compoundsulfuric acid esterorganooxygen compound |
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