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ONTOLOGY REPORT - ANNOTATIONS


Term:callophycoic acid E
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Accession:CHEBI:65561 term browser browse the term
Definition:A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities.
Synonyms:exact_synonym: (9S,10S,10aR)-9-bromo-10-{2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid
 related_synonym: Formula=C27H34Br2O3;   InChI=1S/C27H34Br2O3/c1-16-5-9-23(28)26(2,3)20(16)11-12-27(4)21-14-19-13-17(25(30)31)6-8-22(19)32-15-18(21)7-10-24(27)29/h6,8,13,15,20-21,23-24H,1,5,7,9-12,14H2,2-4H3,(H,30,31)/t20-,21-,23+,24+,27+/m1/s1;   InChIKey=PSYSMHVCBGMCIW-FBHGCBBZSA-N;   SMILES=[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C)C(O)=O
 xref: Chemspider:27023091;   PMID:17715978;   Reaxys:11167775


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  CHEBI ontology 19779
    role 19727
      biological role 19726
        biochemical role 19220
          metabolite 19196
            callophycoic acid E 0
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  CHEBI ontology 19779
    subatomic particle 19777
      composite particle 19777
        hadron 19777
          baryon 19777
            nucleon 19777
              atomic nucleus 19777
                atom 19777
                  main group element atom 19664
                    p-block element atom 19664
                      carbon group element atom 19559
                        carbon atom 19548
                          organic molecular entity 19548
                            organic group 18463
                              organic divalent group 18456
                                organodiyl group 18456
                                  carbonyl group 18356
                                    carbonyl compound 18356
                                      carboxylic acid 18027
                                        aromatic carboxylic acid 10896
                                          benzoic acids 10866
                                            callophycoic acid E 0
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