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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:digoxigenin 3,12-diacetate
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Accession:CHEBI:63498 term browser browse the term
Definition:A steroid ester that is the 3,12-diacetyl derivative of digoxigenin.
Synonyms:exact_synonym: (3beta,5beta,12beta)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide
 related_synonym: 3,12-Diacetyldigoxigenin;   3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetate;   3beta,12beta-diacetoxy-14-hydroxy-5beta,14beta-card-20(22)-enolide;   Diacetyldigoxigenin;   Digoxigenin diacetate;   Formula=C27H38O7;   InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1;   InChIKey=PERJXZOIRVHGPJ-SHSBHQNSSA-N;   SMILES=[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O
 xref: CAS:6078-59-7;   PMID:7739045;   Reaxys:67275


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  CHEBI ontology 0
    role 0
      biological role 0
        hapten 0
          digoxigenin 0
            digoxigenin 3,12-diacetate 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic group 0
                              organic divalent group 0
                                organodiyl group 0
                                  carbonyl group 0
                                    carbonyl compound 0
                                      carboxylic ester 0
                                        lactone 0
                                          steroid lactone 0
                                            cardanolide 0
                                              5beta-cardanolide 0
                                                digoxigenin 0
                                                  digoxigenin 3,12-diacetate 0
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