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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:(1S,2R,1'S,2'R)-doxacurium chloride
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Accession:CHEBI:59823 term browser browse the term
Definition:The dichloride salt of (1S,2R,1'S,2'R)-doxacurium.
Synonyms:exact_synonym: (1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride
 related_synonym: (1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1);   Formula=C56H78Cl2N2O16;   InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1;   InChIKey=APADFLLAXHIMFU-MSZODMFZSA-L;   SMILES=[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
 cyclic_relationship: is_enantiomer_of CHEBI:59821



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19848
    role 19824
      biological role 19822
        biochemical role 19533
          cofactor 16177
            chloride 8514
              chloride salt 8514
                (1S,2R,1'S,2'R)-doxacurium chloride 0
                  doxacurium chloride 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19848
    subatomic particle 19846
      composite particle 19846
        hadron 19846
          baryon 19846
            nucleon 19846
              atomic nucleus 19846
                atom 19846
                  main group element atom 19796
                    main group molecular entity 19796
                      s-block molecular entity 19629
                        hydrogen molecular entity 19616
                          hydrides 19122
                            inorganic hydride 18123
                              pnictogen hydride 18112
                                nitrogen hydride 18019
                                  ammonium 8312
                                    ammonium ion derivative 8307
                                      ammonium compound 5201
                                        organoammonium salt 667
                                          quaternary ammonium salt 549
                                            (1S,2R,1'S,2'R)-doxacurium chloride 0
                                              doxacurium chloride 0
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