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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:gemini-0097
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Accession:CHEBI:139244 term browser browse the term
Definition:A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity.
Synonyms:exact_synonym: (1R,3S,5Z)-4-methylidene-5-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-((2)H3)methyl-2-(trifluoromethyl)(11,11,11-(2)H3)undec-3-yn-6-yl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol
 related_synonym: (20R)-1alpha,25-dihydroxy-21-(3-hydroxy-3-trifluoromethyl-4,4,4-trifluoro-but-1-ynyl)-26,26,26,27,27,27-hexadeuterocholecalciferol;   CHEMBL3220718;   Formula=C32H44F6O4;   InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3;   InChIKey=VSOWXEHVBCDXAY-CVRMBSQLSA-N;   SMILES=C1[C@]2([C@](/C(=C/C=C/3\\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C;   gemini0097
 xref: PMID:19138995;   PMID:22180837;   PMID:26681795;   Pubchem:242615376;   Pubchem:90667288;   Reaxys:19881409



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Path 1
Term Annotations click to browse term
  CHEBI ontology 20089
    chemical entity 20088
      molecular entity 20058
        isotopically modified compound 1
          deuterated compound 0
            gemini-0097 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 20089
    subatomic particle 20058
      composite particle 20058
        hadron 20088
          baryon 20088
            nucleon 20088
              atomic nucleus 20088
                atom 20058
                  main group element atom 19960
                    p-block element atom 19990
                      carbon group element atom 19916
                        carbon atom 19909
                          organic molecular entity 19909
                            organic molecule 19856
                              organic cyclic compound 19612
                                organic polycyclic compound 17201
                                  steroid 14380
                                    hydroxy steroid 14111
                                      hydroxy seco-steroid 2683
                                        vitamin D 2677
                                          D3 vitamins 2626
                                            calciol 2625
                                              hydroxycalciol 2480
                                                gemini-0097 0
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