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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:3'''-O-acetyldigitoxin
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Accession:CHEBI:53773 term browser browse the term
Definition:A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end.
Synonyms:exact_synonym: 3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide
 related_synonym: Acetyl-digitoxin-alpha;   Acetyldiginatin;   Acetylgitaloxin;   Acetylgitoxin;   Desglucolanatoside A;   Digitoxin 3'''-acetate;   Formula=C43H66O14;   InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1;   InChIKey=HPMZBILYSWLILX-UMDUKNJSSA-N;   SMILES=[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1;   acetildigitoxina;   acetyldigitoxin;   acetyldigitoxinum;   alpha-Acetyldigitoxin;   alpha-Acetylgitaloxin;   alpha-Monoacetyldigitoxin
 xref: Beilstein:77291;   CAS:1111-39-3;   CAS:7263-26-5;   DrugBank:DB00511;   Drug_Central:67;   KEGG:C16749;   KEGG:D06881;   KEGG:G02557;   PMID:10202961;   PMID:13443540;   PMID:13533294;   PMID:13948234;   Patent:US2776963


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  CHEBI ontology 19874
    role 19844
      biological role 19842
        inhibitor 18918
          enzyme inhibitor 18744
            3'''-O-acetyldigitoxin 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19874
    subatomic particle 19872
      composite particle 19872
        hadron 19872
          baryon 19872
            nucleon 19872
              atomic nucleus 19872
                atom 19872
                  main group element atom 19811
                    p-block element atom 19811
                      carbon group element atom 19751
                        carbon atom 19748
                          organic molecular entity 19748
                            heteroorganic entity 19505
                              organochalcogen compound 19268
                                organooxygen compound 19184
                                  ester 17455
                                    carboxylic ester 16741
                                      lactone 13297
                                        gamma-lactone 6854
                                          butenolide 6376
                                            cardenolides 256
                                              cardenolide glycoside 256
                                                digitoxin 37
                                                  3'''-O-acetyldigitoxin 0
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