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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 0
    role 0
      application 0
        pro-agent 0
          prodrug 0
            fosaprepitant 0
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Term Annotations click to browse term
  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    main group molecular entity 0
                      s-block molecular entity 0
                        hydrogen molecular entity 0
                          hydrides 0
                            organic hydride 0
                              organic fundamental parent 0
                                hydrocarbon 0
                                  halohydrocarbon 0
                                    haloalkane 0
                                      fluoroalkane 0
                                        fluoromethanes 0
                                          tetrafluoromethane 0
                                            trifluoromethyl group 0
                                              (trifluoromethyl)benzenes 0
                                                fosaprepitant 0
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