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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:atracurium
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Accession:CHEBI:2914 term browser browse the term
Definition:A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups.
Synonyms:exact_synonym: 2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]
 related_synonym: 1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;   Formula=C53H72N2O12;   InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2;   InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N;   SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
 alt_id: CHEBI:340391;   CHEBI:406485
 xref: Beilstein:1523633;   CAS:64228-79-1;   DrugBank:DB00732;   Drug_Central:259;   KEGG:C07548;   LINCS:LSM-5147
 xref_mesh: MESH:D001279
 xref: PMID:11123992;   PMID:15225721;   Wikipedia:Atracurium


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Path 1
Term Annotations click to browse term
  CHEBI ontology 902
    chemical entity 902
      molecular entity 900
        ion 131
          organic ion 57
            organic cation 38
              quaternary ammonium ion 16
                atracurium 0
                  atracurium besylate + 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 902
    subatomic particle 887
      composite particle 887
        hadron 887
          baryon 887
            nucleon 887
              atomic nucleus 887
                atom 887
                  main group element atom 856
                    main group molecular entity 854
                      s-block molecular entity 740
                        hydrogen molecular entity 726
                          hydrides 351
                            inorganic hydride 243
                              pnictogen hydride 239
                                nitrogen hydride 239
                                  ammonium 23
                                    ammonium ion derivative 23
                                      quaternary ammonium ion 16
                                        atracurium 0
                                          atracurium besylate + 0
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