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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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Term Annotations click to browse term
  CHEBI ontology 0
    role 0
      application 0
        anti-inflammatory agent 0
          anti-inflammatory drug 0
            E3040 0
              5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      chalcogen 0
                        oxygen atom 0
                          oxygen molecular entity 0
                            hydroxides 0
                              oxoacid 0
                                chalcogen oxoacid 0
                                  sulfur oxoacid 0
                                    sulfuric acid 0
                                      sulfuric acid derivative 0
                                        sulfates 0
                                          organic sulfate 0
                                            aryl sulfate 0
                                              5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate 0
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