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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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        food additive 0
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            acetic acid 0
              acetate ester 0
                ajugacumbin A chlorohydrin 0
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                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
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                          organic molecular entity 0
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                                  carbonyl group 0
                                    carbonyl compound 0
                                      carboxylic acid 0
                                        monocarboxylic acid 0
                                          acetic acid 0
                                            acetate ester 0
                                              ajugacumbin A chlorohydrin 0
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