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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:docetaxel anhydrous
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Accession:CHEBI:4672 term browser browse the term
Definition:A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group.
Synonyms:exact_synonym: 4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
 related_synonym: Docetaxel;   Formula=C43H53NO14;   InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1;   InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N;   N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel;   N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol;   SMILES=[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1;   TXL
 xref: Beilstein:4290183;   CAS:114977-28-5;   DrugBank:DB01248;   KEGG:C11231;   KEGG:D07866;   PDBeChem:TXL;   Patent:EP253738;   Patent:US4814470;   Wikipedia:Docetaxel


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Term Annotations click to browse term
  CHEBI ontology 19874
    role 19844
      application 19689
        pharmaceutical 19525
          drug 19525
            antineoplastic agent 17817
              docetaxel anhydrous 0
                docetaxel trihydrate 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
                                  carbonyl compound 18908
                                    ketone 17258
                                      alpha-hydroxy ketone 8915
                                        secondary alpha-hydroxy ketone 1049
                                          docetaxel anhydrous 0
                                            docetaxel trihydrate 0
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