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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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Path 1
Term Annotations click to browse term
  CHEBI ontology 494
    role 501
      biological role 494
        hapten 3
          digoxigenin 0
            digoxigenin 3,12-diacetate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 494
    subatomic particle 494
      composite particle 494
        hadron 501
          baryon 494
            nucleon 494
              atomic nucleus 494
                atom 494
                  main group element atom 487
                    p-block element atom 487
                      carbon group element atom 476
                        carbon atom 482
                          organic molecular entity 475
                            heteroorganic entity 471
                              organochalcogen compound 425
                                organooxygen compound 423
                                  ester 105
                                    carboxylic ester 99
                                      lactone 42
                                        steroid lactone 22
                                          cardanolide 0
                                            5beta-cardanolide 0
                                              digoxigenin 0
                                                digoxigenin 3,12-diacetate 0
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