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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:ajugacumbin A chlorohydrin
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Accession:CHEBI:69872 term browser browse the term
Definition:A diterpene lactone isolated from the whole plants of Ajuga ciliata.
Synonyms:exact_synonym: [(1S,2R,4S,4aR,5R,8aR)-4-(acetyloxy)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate
 related_synonym: Formula=C27H39ClO7;   InChI=1S/C27H39ClO7/c1-6-17(2)24(31)34-16-27-21(8-7-10-26(27,32)15-28)25(5,11-9-20-13-23(30)33-14-20)18(3)12-22(27)35-19(4)29/h6,13,18,21-22,32H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1;   InChIKey=PUHCBNQOZVVESC-PIJHPVSDSA-N;   SMILES=C\\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)OC(C)=O
 xref: PMID:21682262;   Reaxys:7501786


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  CHEBI ontology 21569
    role 21548
      application 21029
        food additive 15861
          food acidity regulator 12129
            acetic acid 11174
              acetate ester 3871
                ajugacumbin A chlorohydrin 0
Path 2
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  CHEBI ontology 21569
    subatomic particle 21555
      composite particle 21555
        hadron 21555
          baryon 21555
            nucleon 21555
              atomic nucleus 21555
                atom 21555
                  main group element atom 21461
                    p-block element atom 21461
                      carbon group element atom 21254
                        carbon atom 21151
                          organic molecular entity 21151
                            organic group 19587
                              organic divalent group 19577
                                organodiyl group 19577
                                  carbonyl group 19558
                                    carbonyl compound 19558
                                      carboxylic acid 19129
                                        monocarboxylic acid 18413
                                          acetic acid 11174
                                            acetate ester 3871
                                              ajugacumbin A chlorohydrin 0
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