| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:45:00 UTC |
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| Update Date | 2025-03-25 00:48:15 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02167070 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C19H15F3N2O5S |
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| Molecular Mass | 440.0654 |
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| SMILES | CC(C(=O)O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cc2)cc1 |
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| InChI Key | LGLAEXLEOVIUEY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | azoles |
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| Subclass | pyrazoles |
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| Direct Parent | phenylpyrazoles |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-sulfo,2-unsubstituted aromatic compoundsalkyl fluoridesaromatic monoterpenoidsarylsulfonic acids and derivativesazacyclic compoundsbenzenesulfonic acids and derivativesbenzenesulfonyl compoundscarbonyl compoundscarboxylic acidsheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesmonocyclic monoterpenoidsorganic oxidesorganofluoridesorganonitrogen compoundsorganopnictogen compoundsorganosulfonic acidsphenylpropanoic acidssulfonyls |
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| Substituents | monoterpenoidorganosulfonic acid or derivativesmonocyclic benzene moietycarbonyl groupmonocyclic monoterpenoidcarboxylic acidaromatic heteromonocyclic compoundorganosulfonic acidbenzenesulfonatep-cymeneorganosulfur compoundcarboxylic acid derivativeorganohalogen compoundphenylpyrazoleorganic oxide2-phenylpropanoic-acidorganonitrogen compoundorganopnictogen compoundalkyl halidebenzenesulfonyl group1-sulfo,2-unsubstituted aromatic compoundazacyclealkyl fluorideorganofluorideheteroaromatic compoundmonocarboxylic acid or derivativessulfonylorganic oxygen compoundarylsulfonic acid or derivativesorganic sulfonic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundaromatic monoterpenoid |
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