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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:atorvastatin calcium
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Accession:CHEBI:50686 term browser browse the term
Definition:An organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio.
Synonyms:exact_synonym: calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}
 related_synonym: Atorvastan;   Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2);   Formula=(C33H34FN2O5)2.Ca;   Formula=C66H68CaF2N4O10;   InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1;   InChIKey=FQCKMBLVYCEXJB-MNSAWQCASA-L;   Lipitor;   Liprimar;   SMILES=[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
 xref: CAS:134523-03-8;   DrugBank:DB01076;   KEGG:D00887
 xref_mesh: MESH:D000069059
 xref: Reaxys:5373842


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Path 1
Term Annotations click to browse term
  CHEBI ontology 0
    chemical entity 0
      molecular entity 0
        ion 0
          anion 0
            organic anion 0
              carboxylic acid anion 0
                atorvastatin(1-) 0
                  atorvastatin calcium 0
                    atorvastatin calcium trihydrate 0
Path 2
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
                        alkaline earth molecular entity 0
                          calcium molecular entity 0
                            elemental calcium 0
                              calcium ion 0
                                calcium cation 0
                                  calcium(2+) 0
                                    calcium salt 0
                                      organic calcium salt 0
                                        atorvastatin calcium 0
                                          atorvastatin calcium trihydrate 0
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