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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 D
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Accession:CHEBI:69863 term browser browse the term
Definition:A diterpene lactone isolated from the whole plants of Ajuga ciliata.
Synonyms:exact_synonym: (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-8-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2S)-2-methylbutanoate
 related_synonym: (12S,2'S)-6alpha,12,19-triacetoxy-18-chloro-4alpha-hydroxy-(2-methylbutanoyloxy)-1betatigloyloxy-neo-clerod-13-en-15,16-olide;   Formula=C31H45ClO11;   InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1;   InChIKey=FZKHKRKSDNPHDK-JKZOSZDYSA-N;   SMILES=CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O
 xref: PMID:21682262;   Reaxys:21728545

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  CHEBI ontology 0
    role 0
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        food additive 0
          food acidity regulator 0
            acetic acid 0
              acetate ester 0
                ajugaciliatin D 0
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  CHEBI ontology 0
    subatomic particle 0
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                  main group element atom 0
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                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      monocarboxylic acid 0
                                        acetic acid 0
                                          acetate ester 0
                                            ajugaciliatin D 0
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