| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:57:31 UTC |
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| Update Date | 2025-03-25 00:52:42 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02195506 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C17H22O12S |
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| Molecular Mass | 450.0832 |
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| SMILES | CC1OC(Oc2cc(CC3CCC(=O)O3)cc(O)c2OS(=O)(=O)O)C(O)C(O)C1O |
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| InChI Key | PCSFHSNNWBQRII-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 heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsacetalscarbonyl compoundscarboxylic acid estersgamma butyrolactoneshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesorganic oxidesoxacyclic compoundsoxanesphenol ethersphenoxy compoundssecondary alcoholssulfuric acid monoesterstetrahydrofurans |
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| Substituents | phenol ethermonocyclic benzene moietysulfuric acid monoestercarbonyl grouparomatic heteromonocyclic compound1-hydroxy-2-unsubstituted benzenoidmonosaccharidecarboxylic acid derivativelactonephenylsulfatesaccharideorganic oxideacetaloxaneorganoheterocyclic compoundalcoholtetrahydrofuran1-hydroxy-4-unsubstituted benzenoidgamma butyrolactoneoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundcarboxylic acid estersecondary alcoholsulfate-esterphenolhydrocarbon derivativebenzenoidphenoxy compoundsulfuric acid esterorganooxygen compound |
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