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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:callophycoic acid C
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Accession:CHEBI:65559 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 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]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-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl}-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid
 related_synonym: Formula=C27H36Br2O4;   InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5-7,13,19,21-23,32H,8-12,14-15H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1;   InChIKey=HKJSNLGQALZKKO-KXSKSBKOSA-N;   SMILES=[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O
 xref: Chemspider:27023089;   PMID:17715978;   Reaxys:11167773


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  CHEBI ontology 19848
    role 19824
      biological role 19822
        biochemical role 19533
          metabolite 19519
            callophycoic acid C 0
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  CHEBI ontology 19848
    subatomic particle 19846
      composite particle 19846
        hadron 19846
          baryon 19846
            nucleon 19846
              atomic nucleus 19846
                atom 19846
                  main group element atom 19796
                    p-block element atom 19796
                      carbon group element atom 19741
                        carbon atom 19737
                          organic molecular entity 19737
                            heteroorganic entity 19495
                              organochalcogen compound 19257
                                organooxygen compound 19175
                                  carbon oxoacid 18641
                                    carboxylic acid 18638
                                      aromatic carboxylic acid 12617
                                        benzoic acids 12594
                                          callophycoic acid C 0
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