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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:spiculoic acid A
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Accession:CHEBI:66520 term browser browse the term
Definition:A carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells.
Synonyms:exact_synonym: (1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
 related_synonym: Formula=C27H36O3;   InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m1/s1;   InChIKey=ALLQJQBDLUMIQH-UOVLAWSHSA-N;   SMILES=[H][C@@]12[C@@H](C)C(=O)[C@H](CC)[C@@]1([H])[C@](CC)(C(O)=O)[C@@](CC)(C=C2CC)\\C=C\\c1ccccc1
 xref: PMID:14703354;   PMID:16320993;   PMID:17007398;   PMID:17107066;   PMID:22801647;   Reaxys:9666648


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  CHEBI ontology 0
    role 0
      biological role 0
        biochemical role 0
          metabolite 0
            spiculoic acid A 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            heteroorganic entity 0
                              organochalcogen compound 0
                                organooxygen compound 0
                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      monocarboxylic acid 0
                                        oxo monocarboxylic acid 0
                                          spiculoic acid A 0
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