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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:calcipotriol hydrate
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Accession:CHEBI:90861 term browser browse the term
Definition:A hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients.
Synonyms:exact_synonym: (1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol hydrate
 related_synonym: Calcipotriol monohydrate;   Formula=C27H40O3.H2O;   Formula=C27H42O4;   InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1;   InChIKey=XBKHACNRWFKJNC-MANNPBRJSA-N;   SMILES=[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O;   calcipotriene hydrate;   calcipotriene monohydrate
 xref: CAS:147657-22-5;   DrugBank:DB02300;   KEGG:D10198;   PMID:24169587;   Patent:EP0679154;   Patent:ES2272198;   Patent:US2008167505;   Patent:US5763426;   Patent:US7507865;   Patent:WO9415912;   Reaxys:13602551


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Term Annotations click to browse term
  CHEBI ontology 19932
    role 19904
      chemical role 19529
        greenhouse gas 12890
          water 749
            hydrate 707
              calcipotriol hydrate 0
                Enstilar 0
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  CHEBI ontology 19932
    subatomic particle 19930
      composite particle 19930
        hadron 19930
          baryon 19930
            nucleon 19930
              atomic nucleus 19930
                atom 19930
                  main group element atom 19876
                    p-block element atom 19876
                      carbon group element atom 19816
                        carbon atom 19812
                          organic molecular entity 19812
                            organic molecule 19764
                              organic cyclic compound 19553
                                organic polycyclic compound 17274
                                  steroid 14723
                                    seco-steroid 2701
                                      seco-cholestane 2671
                                        calcipotriol 20
                                          calcipotriol hydrate 0
                                            Enstilar 0
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