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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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Term Annotations click to browse term
  CHEBI ontology 5052
    role 5044
      application 863
        pro-agent 40
          prodrug 23
            fosaprepitant 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 5052
    subatomic particle 5043
      composite particle 5043
        hadron 5071
          baryon 5043
            nucleon 5043
              atomic nucleus 5043
                atom 5043
                  main group element atom 5013
                    main group molecular entity 5012
                      s-block molecular entity 4970
                        hydrogen molecular entity 4964
                          hydrides 4544
                            organic hydride 4388
                              organic fundamental parent 4388
                                hydrocarbon 4348
                                  halohydrocarbon 22
                                    haloalkane 3
                                      fluoroalkane 2
                                        fluoromethanes 2
                                          tetrafluoromethane 2
                                            trifluoromethyl group 2
                                              (trifluoromethyl)benzenes 2
                                                fosaprepitant 0
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