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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:cyclosporin A metabolite M21
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Accession:CHEBI:140171 term browser browse the term
Definition:A cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation.
Synonyms:exact_synonym: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
 related_synonym: 9-L-leucinecyclosporin A;   Csa M21;   Formula=C61H109N11O12;   InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1;   InChIKey=MIIRLHRXLLVIMF-WKHWYDSQSA-N;   SMILES=[C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O;   cyclosporin A metabolite AM4N;   cyclosporin metabolite AM4N;   cyclosporin metabolite M21;   cyclosporine A metabolite AM4N;   cyclosporine A metabolite M21;   cyclosporine metabolite AM4N;   cyclosporine metabolite M21
 xref: CAS:89270-23-5;   PMID:2642763;   PMID:2784905;   PMID:2948307;   PMID:7914868;   PMID:8349948;   PMID:8894806;   PMID:9106068;   PMID:9180163;   PMID:9263386

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Path 1
Term Annotations click to browse term
  CHEBI ontology 2
    role 2
      biological role 2
        biochemical role 2
          metabolite 2
            cyclosporin A 0
              cyclosporin A derivative 0
                cyclosporin A metabolite M21 0
                  cyclosporin A metabolite M13 0
                  cyclosporin A metabolite M25 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 2
    subatomic particle 2
      composite particle 2
        hadron 2
          baryon 2
            nucleon 2
              atomic nucleus 2
                atom 2
                  main group element atom 2
                    p-block element atom 2
                      carbon group element atom 2
                        carbon atom 2
                          organic molecular entity 2
                            heteroorganic entity 2
                              organochalcogen compound 1
                                organooxygen compound 0
                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      carboacyl group 0
                                        univalent carboacyl group 0
                                          carbamoyl group 0
                                            carboxamide 0
                                              peptide 0
                                                cyclic peptide 0
                                                  homodetic cyclic peptide 0
                                                    cyclosporin A 0
                                                      cyclosporin A derivative 0
                                                        cyclosporin A metabolite M21 0
                                                          cyclosporin A metabolite M13 0
                                                          cyclosporin A metabolite M25 0
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