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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:ajugaciliatin J
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Accession:CHEBI:69871 term browser browse the term
Definition:A diterpene lactone isolated from the whole plant Ajuga ciliata.
Synonyms:exact_synonym: {(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl}methyl (2E)-2-methylbut-2-enoate
 related_synonym: 4alpha,6alpha,19-trihydroxy-18-tigloyloxyneo-clerod-13-en-15,16-olide;   Formula=C25H38O7;   InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1;   InChIKey=MKJOVGRMTQOYAQ-DONKYKGPSA-N;   SMILES=C\\C=C(/C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12CO
 xref: PMID:21682262;   Reaxys:21728539


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Term Annotations click to browse term
  CHEBI ontology 19883
    role 19833
      biological role 19833
        biochemical role 19370
          metabolite 19350
            eukaryotic metabolite 19008
              plant metabolite 17478
                ajugaciliatin J 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19883
    subatomic particle 19881
      composite particle 19881
        hadron 19881
          baryon 19881
            nucleon 19881
              atomic nucleus 19881
                atom 19881
                  main group element atom 19771
                    p-block element atom 19771
                      carbon group element atom 19679
                        carbon atom 19668
                          organic molecular entity 19668
                            organic group 18580
                              organic divalent group 18571
                                organodiyl group 18571
                                  carbonyl group 18479
                                    carbonyl compound 18479
                                      carboxylic acid 18153
                                        monocarboxylic acid 17519
                                          fatty acid 16025
                                            unsaturated fatty acid 946
                                              monounsaturated fatty acid 444
                                                butenoic acid 31
                                                  2-butenoic acid 31
                                                    2-methylbut-2-enoic acid 0
                                                      tiglic acid 0
                                                        ajugaciliatin J 0
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