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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:fosaprepitant
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Accession:CHEBI:64321 term browser browse the term
Definition:A morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid.
Synonyms:exact_synonym: (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
 related_synonym: Formula=C23H22F7N4O6P;   InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1;   InChIKey=BARDROPHSZEBKC-OITMNORJSA-N;   L-758,298;   L-758298;   SMILES=C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F;   fosaprepitantum
 xref: CAS:172673-20-0;   DrugBank:DB06717;   Drug_Central:4470;   HMDB:HMDB0015662;   PMID:19608812;   PMID:20795794;   PMID:21042544;   PMID:21209230;   PMID:21270665;   PMID:21383291;   PMID:21711119;   PMID:21947834;   PMID:22228030;   PMID:22316362;   Patent:US2010029592;   Reaxys:8601672;   Wikipedia:Fosaprepitant_dimeglumine
 cyclic_relationship: is_conjugate_acid_of CHEBI:64322



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  CHEBI ontology 19860
    role 19832
      application 19675
        pro-agent 11550
          prodrug 11310
            fosaprepitant 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19860
    subatomic particle 19858
      composite particle 19858
        hadron 19858
          baryon 19858
            nucleon 19858
              atomic nucleus 19858
                atom 19858
                  main group element atom 19804
                    main group molecular entity 19804
                      s-block molecular entity 19637
                        hydrogen molecular entity 19618
                          hydrides 19124
                            organic hydride 18697
                              organic fundamental parent 18697
                                hydrocarbon 18440
                                  halohydrocarbon 15855
                                    haloalkane 12882
                                      fluoroalkane 9190
                                        fluoromethanes 6759
                                          tetrafluoromethane 6759
                                            trifluoromethyl group 6759
                                              (trifluoromethyl)benzenes 6759
                                                fosaprepitant 0
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