{"id":13852,"npaid":"NPA013852","original_name":"Telfairine","mol_formula":"C10H14BrCl3","mol_weight":"320.4850","exact_mass":"317.9344","inchikey":"SXHBUXFDGVTGQV-UKVBZMNQSA-N","smiles":"C[C@]1(C[C@@]([C@@H](C[C@@H]1Cl)Cl)(C)Cl)/C=C/Br","cluster_id":5021,"node_id":3598,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H14BrCl3/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9+,10+/m0/s1","m_plus_h":"318.9417","m_plus_na":"340.9236","origin_reference":{"doi":"10.1016/0048-3575(90)90134-n","pmid":null,"authors":"Watanabe, Keisuke; Umeda, Kimitoshi; Kurita, Yasuyuki; Takayama, Chiyozo; Miyakado, Masakazu","title":"Two insecticidal monoterpenes, telfairine and aplysiaterpenoid A, from the red alga Plocamium telfairiae: structure elucidation, biological activity, and molecular topographical consideration by a semiempirical molecular orbital study","journal":"Pesticide Biochemistry and Physiology","year":1990,"volume":"37","issue":"3","pages":"275-286"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0048-3575(90)90134-n","structure_smiles":"C[C@]1(C[C@@]([C@@H](C[C@@H]1Cl)Cl)(C)Cl)/C=C/Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0057377"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002867","name":"Alkyl halides","chemont_id":"CHEMONTID:0002867","description":"Organic compounds containing a linear aliphatic chain (or ring system) carrying a C-X bond, where X is a halogen atom."},"smiles":"C[C@@]1(Cl)C[C@@](C)(\\C=C\\Br)[C@@H](Cl)C[C@H]1Cl","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=SXHBUXFDGVTGQV-UKVBZMNQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004485","name":"Cyclohexyl halides","chemont_id":"CHEMONTID:0004485","description":"Organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom."},"ancestors":["Alkyl chlorides","Alkyl halides","Bromoalkenes","Chemical entities","Cyclohexyl halides","Haloalkenes","Hydrocarbon derivatives","Organic compounds","Organobromides","Organochlorides","Organohalogen compounds","Vinyl bromides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000267","name":"Organohalogen compounds","chemont_id":"CHEMONTID:0000267","description":"Organic compounds containing a bond between a carbon atom and a halogen atom (At, F, Cl, Br, I)."},"description":"This compound belongs to the class of organic compounds known as cyclohexyl halides. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organobromine compound (CHEBI:37141)","bromoalkene (CHEBI:51328)","organochlorine compound (CHEBI:36683)","organic molecule (CHEBI:72695)","organohalogen compound (CHEBI:36684)","chemical entity (CHEBI:24431)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":[]}}