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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 19831
    role 19807
      biological role 19805
        immunomodulator 15063
          calcitriol 2430
            calcitriol 25-O-(beta-D-glucuronate) 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19831
    subatomic particle 19829
      composite particle 19829
        hadron 19829
          baryon 19829
            nucleon 19829
              atomic nucleus 19829
                atom 19829
                  main group element atom 19779
                    p-block element atom 19779
                      carbon group element atom 19728
                        carbon atom 19724
                          organic molecular entity 19724
                            organic molecule 19677
                              organic cyclic compound 19490
                                organic polycyclic compound 17245
                                  steroid 14689
                                    hydroxy steroid 14434
                                      hydroxy seco-steroid 2701
                                        vitamin D 2696
                                          D3 vitamins 2643
                                            calciol 2643
                                              hydroxycalciol 2492
                                                calcitriol 2430
                                                  calcitriol 25-O-(beta-D-glucuronate) 0
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