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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:neojiangyouaconitine
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Accession:CHEBI:132635 term browser browse the term
Definition:A diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli.
Synonyms:exact_synonym: 20-ethyl-13,15alpha-dihydroxy-1alpha,6alpha,8,16beta-tetramethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate
 related_synonym: (1alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate;   8-methoxy-14-benzoyldeoxyaconine;   Formula=C33H47NO9;   InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1;   InChIKey=WXQMJWAPTHUPHW-VHQVDBNASA-N;   NJYA;   SMILES=[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]
 xref: CAS:126266-35-1;   CBA:304066;   PMID:1293938;   PMID:24156713;   Reaxys:23021845;   Reaxys:23777168


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Term Annotations click to browse term
  CHEBI ontology 19811
    role 19818
      application 19630
        NMR chemical shift reference compound 17936
          ammonia 17795
            organic amino compound 17795
              tertiary amino compound 10124
                neojiangyouaconitine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    main group molecular entity 19759
                      s-block molecular entity 19628
                        hydrogen molecular entity 19614
                          hydrides 19087
                            organic hydride 18656
                              organic fundamental parent 18656
                                hydrocarbon 18396
                                  terpene 14014
                                    terpenoid 13711
                                      diterpenoid 13020
                                        diterpene alkaloid 510
                                          aconitane 499
                                            neojiangyouaconitine 0
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