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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-0072
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Accession:CHEBI:139243 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-[(6S)-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: (20S)-1alpha,25-dihydroxy-21-(3-hydroxy-3-trifluoromethyl-4,4,4-trifluoro-but-1-ynyl)-26,26,26,27,27,27-hexadeuterocholecalciferol;   Formula=C32H38D6F6O4;   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+/m0/s1/i2D3,3D3;   InChIKey=VSOWXEHVBCDXAY-DKRWUNOHSA-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;   gemini0072
 xref: PMID:19138995;   PMID:22180837;   PMID:26681795;   Pubchem:242615375;   Pubchem:90667287;   Reaxys:15017122



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19800
    chemical entity 19800
      molecular entity 19799
        isotopically modified compound 1
          deuterated compound 0
            gemini-0072 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19800
    subatomic particle 19799
      composite particle 19799
        hadron 19799
          baryon 19799
            nucleon 19799
              atomic nucleus 19799
                atom 19799
                  main group element atom 19698
                    p-block element atom 19698
                      carbon group element atom 19619
                        carbon atom 19609
                          organic molecular entity 19609
                            organic molecule 19549
                              organic cyclic compound 19343
                                organic polycyclic compound 16570
                                  steroid 13347
                                    hydroxy steroid 12976
                                      hydroxy seco-steroid 2685
                                        vitamin D 2680
                                          D3 vitamins 2629
                                            calciol 2629
                                              hydroxycalciol 2483
                                                gemini-0072 0
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