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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:ajugatakasin A
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Accession:CHEBI:69876 term browser browse the term
Definition:A diterpene lactone isolated from the whole plants of Ajuga ciliata.
Synonyms:exact_synonym: (1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate
 related_synonym: Formula=C34H46O11;   InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1;   InChIKey=BGAZAIQJEALJJF-NFWHYXGOSA-N;   SMILES=C\\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\\C)=C\\C)C1=CC(=O)OC1
 xref: PMID:21682262;   Reaxys:7845928


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Term Annotations click to browse term
  CHEBI ontology 24387
    role 24297
      application 23791
        food additive 16116
          food acidity regulator 12595
            acetic acid 11164
              acetate ester 3934
                ajugatakasin A 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 24387
    subatomic particle 24344
      composite particle 24344
        hadron 24344
          baryon 24344
            nucleon 24344
              atomic nucleus 24344
                atom 24344
                  main group element atom 24191
                    p-block element atom 24191
                      carbon group element atom 23974
                        carbon atom 23934
                          organic molecular entity 23934
                            organic group 22220
                              organic divalent group 22194
                                organodiyl group 22194
                                  carbonyl group 22177
                                    carbonyl compound 22177
                                      carboxylic acid 21201
                                        monocarboxylic acid 20101
                                          acetic acid 11164
                                            acetate ester 3934
                                              ajugatakasin A 0
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