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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:(1R,2S,1'R,2'S)-doxacurium
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Accession:CHEBI:59820 term browser browse the term
Definition:The (1R,2S,1'R,2'S)-diastereoisomer of doxacurium.
Synonyms:exact_synonym: (1R,2S,1'R,2'S)-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]
 related_synonym: (1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1);   Formula=C56H78N2O16;   InChI=1S/C56H78N2O16/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/q+2/t39-,40-,57-,58-/m1/s1;   InChIKey=GBLRQXKSCRCLBZ-YVQAASCFSA-N;   SMILES=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:59822


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Term Annotations click to browse term
  CHEBI ontology 22178
    chemical entity 22208
      molecular entity 22169
        ion 17696
          organic ion 10063
            organic cation 9099
              quaternary ammonium ion 5407
                (1R,2S,1'R,2'S)-doxacurium 0
                  doxacurium + 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22178
    subatomic particle 22170
      composite particle 22170
        hadron 22201
          baryon 22170
            nucleon 22170
              atomic nucleus 22170
                atom 22170
                  main group element atom 22104
                    p-block element atom 22104
                      carbon group element atom 21904
                        carbon atom 21859
                          organic molecular entity 21830
                            heteroorganic entity 21482
                              organochalcogen compound 20966
                                organooxygen compound 20806
                                  carbonyl compound 20172
                                    dicarboxylic acids and O-substituted derivatives 11349
                                      dicarboxylic acid 11343
                                        alpha,omega-dicarboxylic acid 3150
                                          succinic acid 654
                                            succinate ester 124
                                              (1R,2S,1'R,2'S)-doxacurium 0
                                                doxacurium + 0
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