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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:calcitriol 25-O-(beta-D-glucuronate)
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Accession:CHEBI:139274 term browser browse the term
Definition:A steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Synonyms:exact_synonym: (6R)-6-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]-2-methylheptan-2-yl beta-D-glucopyranosiduronate
 related_synonym: (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3-diol-25-yl beta-D-glucopyranosiduronate;   1alpha,25-dihydroxyvitamin D3 25-O-(beta-D-glucuronate);   1alpha,25-dihydroxyvitamin D3 25-O-(beta-D-glucuronide)(1-);   Formula=C33H51O9;   InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/p-1/b20-10+,21-11-/t18-,22-,23-,24+,25+,26+,27+,28-,29+,31+,33-/m1/s1;   InChIKey=UBEXJJQDSPZXNL-BHNPUNFPSA-M;   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](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C;   calcitriol 25-O-(beta-D-glucuronide)
 xref: PMID:18177842
 cyclic_relationship: is_conjugate_base_of CHEBI:139600


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Term Annotations click to browse term
  CHEBI ontology 19911
    role 19854
      biological role 19852
        immunomodulator 15081
          calcitriol 2429
            calcitriol 25-O-(beta-D-glucuronate) 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19911
    subatomic particle 19909
      composite particle 19909
        hadron 19880
          baryon 19880
            nucleon 19909
              atomic nucleus 19880
                atom 19909
                  main group element atom 19849
                    p-block element atom 19849
                      carbon group element atom 19766
                        carbon atom 19785
                          organic molecular entity 19785
                            organic molecule 19737
                              organic cyclic compound 19526
                                organic polycyclic compound 17311
                                  steroid 14705
                                    hydroxy steroid 14469
                                      hydroxy seco-steroid 2703
                                        vitamin D 2698
                                          D3 vitamins 2643
                                            calciol 2645
                                              hydroxycalciol 2493
                                                calcitriol 2429
                                                  calcitriol 25-O-(beta-D-glucuronate) 0
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