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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 19880
    role 19850
      biological role 19848
        poison 18612
          toxin 16004
            phytotoxin 6450
              barbinine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19880
    subatomic particle 19878
      composite particle 19878
        hadron 19878
          baryon 19878
            nucleon 19878
              atomic nucleus 19878
                atom 19878
                  main group element atom 19817
                    main group molecular entity 19817
                      s-block molecular entity 19653
                        hydrogen molecular entity 19634
                          hydrides 19144
                            organic hydride 18691
                              organic fundamental parent 18691
                                hydrocarbon 18442
                                  terpene 14066
                                    terpenoid 13765
                                      diterpenoid 13032
                                        diterpene alkaloid 513
                                          aconitane 502
                                            barbinine 0
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