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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 22306
    role 22291
      application 21905
        pharmaceutical 21260
          drug 21260
            antineoplastic agent 18957
              docetaxel anhydrous 0
                docetaxel trihydrate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22306
    subatomic particle 22301
      composite particle 22301
        hadron 22301
          baryon 22301
            nucleon 22301
              atomic nucleus 22301
                atom 22301
                  main group element atom 22181
                    p-block element atom 22181
                      carbon group element atom 21983
                        carbon atom 21923
                          organic molecular entity 21923
                            heteroorganic entity 21563
                              organochalcogen compound 21047
                                organooxygen compound 20895
                                  carbonyl compound 20218
                                    ketone 18063
                                      alpha-hydroxy ketone 9058
                                        secondary alpha-hydroxy ketone 1053
                                          docetaxel anhydrous 0
                                            docetaxel trihydrate 0
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