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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(2-)
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Accession:CHEBI:64322 term browser browse the term
Definition:An organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant.
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)phosphonate
 related_synonym: Formula=C23H20F7N4O6P;   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)/p-2/t12-,19+,20-/m1/s1;   InChIKey=BARDROPHSZEBKC-OITMNORJSA-L;   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;   fosaprepitant dianion
 cyclic_relationship: is_conjugate_base_of CHEBI:64321


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Path 1
Term Annotations click to browse term
  CHEBI ontology 22219
    chemical entity 22218
      molecular entity 22210
        ion 18083
          anion 17510
            organic anion 6943
              organic phosphoramidate anion 0
                fosaprepitant(2-) 0
                  fosaprepitant dimeglumine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22219
    subatomic particle 22181
      composite particle 22181
        hadron 22211
          baryon 22181
            nucleon 22211
              atomic nucleus 22181
                atom 22181
                  main group element atom 22142
                    p-block element atom 22142
                      p-block molecular entity 22142
                        carbon group molecular entity 21937
                          organic molecular entity 21848
                            organic ion 11678
                              organic anion 6943
                                organic phosphoramidate anion 0
                                  fosaprepitant(2-) 0
                                    fosaprepitant dimeglumine 0
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