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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate
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Accession:CHEBI:4734 term browser browse the term
Definition:An aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040.
Synonyms:exact_synonym: 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate
 related_synonym: 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate;   E-3040 sulfate;   E3040 sulfate;   E3040 sulphate;   Formula=C16H17N3O4S2;   InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22);   InChIKey=LPZDTQCWCMPFND-UHFFFAOYSA-N;   SMILES=C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C
 xref: KEGG:C11594;   PMID:11011031;   PMID:12023941;   PMID:8592681
 cyclic_relationship: is_conjugate_acid_of CHEBI:144583



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  CHEBI ontology 19823
    role 19773
      application 19486
        anti-inflammatory agent 15835
          anti-inflammatory drug 13630
            E3040 3
              5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate 0
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Term Annotations click to browse term
  CHEBI ontology 19823
    subatomic particle 19821
      composite particle 19821
        hadron 19821
          baryon 19821
            nucleon 19821
              atomic nucleus 19821
                atom 19821
                  main group element atom 19720
                    p-block element atom 19720
                      chalcogen 19471
                        oxygen atom 19447
                          oxygen molecular entity 19447
                            hydroxides 19175
                              oxoacid 18500
                                chalcogen oxoacid 11499
                                  sulfur oxoacid 11107
                                    sulfuric acid 8027
                                      sulfuric acid derivative 8027
                                        sulfates 8023
                                          organic sulfate 1946
                                            aryl sulfate 54
                                              5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate 0
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