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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:barbinine
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Accession:CHEBI:2992 term browser browse the term
Definition:A diterpene alkaloid that is a phytotoxin produced by several Delphinium species.
Synonyms:exact_synonym: (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
 related_synonym: Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-;   Formula=C36H46N2O10;   InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1;   InChIKey=VBFGMIUWGBSAGV-UCFHPTPSSA-N;   SMILES=[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O
 xref: CAS:123497-99-4;   KEGG:C08662;   KNApSAcK:C00001618;   PMID:10525069;   PMID:19012276;   Reaxys:10753152;   Reaxys:8181881


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Path 1
Term Annotations click to browse term
  CHEBI ontology 5163
    role 5130
      biological role 5130
        poison 4793
          toxin 4580
            phytotoxin 233
              barbinine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 5163
    subatomic particle 5154
      composite particle 5154
        hadron 5154
          baryon 5154
            nucleon 5154
              atomic nucleus 5154
                atom 5154
                  main group element atom 5126
                    main group molecular entity 5125
                      s-block molecular entity 5058
                        hydrogen molecular entity 5051
                          hydrides 4671
                            organic hydride 4526
                              organic fundamental parent 4526
                                hydrocarbon 4489
                                  terpene 4423
                                    terpenoid 4423
                                      diterpenoid 22
                                        diterpene alkaloid 0
                                          aconitane 0
                                            barbinine 0
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