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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:Pectenotoxin 3
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Accession:CHEBI:192227 term browser browse the term
Synonyms:exact_synonym: (2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde
 related_synonym: Formula=C47H68O15;   InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1;   InChIKey=BFHAYPLBUQVNNJ-GIUXHGRCSA-N;   SMILES=O1C23O[C@](C[C@]1(CC2)C=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(OC7C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]
 xref: CAS:97560-25-3;   Chemspider:4946263



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19831
    role 19807
      biological role 19805
        biochemical role 19515
          metabolite 19502
            marine metabolite 6725
              Pectenotoxin 3 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19831
    subatomic particle 19829
      composite particle 19829
        hadron 19829
          baryon 19829
            nucleon 19829
              atomic nucleus 19829
                atom 19829
                  main group element atom 19779
                    p-block element atom 19779
                      carbon group element atom 19728
                        carbon atom 19724
                          organic molecular entity 19724
                            heteroorganic entity 19477
                              organochalcogen compound 19240
                                organooxygen compound 19155
                                  acetal 10739
                                    ketal 6092
                                      cyclic ketal 6026
                                        spiroketal 4421
                                          Pectenotoxin 3 0
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