{"id":3223,"npaid":"NPA003223","original_name":"Pinicoloform","mol_formula":"C11H13Cl3O2","mol_weight":"283.5820","exact_mass":"281.9981","inchikey":"LHYGLTHVDSAHBL-ZFTCAJEOSA-N","smiles":"CCC/C=C/C=C\\C(=CC(=O)C(Cl)(Cl)Cl)O","cluster_id":1820,"node_id":1474,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H13Cl3O2/c1-2-3-4-5-6-7-9(15)8-10(16)11(12,13)14/h4-8,15H,2-3H2,1H3/b5-4+,7-6-,9-8?","m_plus_h":"283.0054","m_plus_na":"304.9873","origin_reference":{"doi":"10.5281/zenodo.3541180","pmid":7865031,"authors":"Uta Becker, Timm Anke , Olov Sterner","title":"A Novel Halogenated Compound Possessing Antibiotic and Cytotoxic Activities Isolated from the Fungus Resinicium pinicola (J. Erikss.) Erikss. & Hjortst","journal":"Zeitschrift fur Naturforschung C: Journal of Biosciences","year":1994,"volume":"49C","issue":null,"pages":"772-774"},"origin_organism":{"id":1995,"type":"Fungus","genus":"Resinicium","species":"pinicola","taxon":{"id":1639,"name":"Resinicium","rank":"genus","taxon_db":"mycobank","external_id":"18453","ncbi_id":98780,"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},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1638,"name":"Rickenellaceae","rank":"family","taxon_db":"mycobank","external_id":"519213","ncbi_id":1124673}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541180","structure_smiles":"CCC/C=C/C=C\\C(=CC(=O)C(Cl)(Cl)Cl)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022533"},{"external_db_name":"npmrd","external_db_code":"NP0214902"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H]\\C(CCC)=C(\\[H])/C(/[H])=C(/[H])C(O)=C([H])C(=O)C(Cl)(Cl)Cl","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=LHYGLTHVDSAHBL-ZFTCAJEOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},"ancestors":["Acryloyl compounds","Alkyl chlorides","Alkyl halides","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-chloroketones","Alpha-haloketones","Carbonyl compounds","Chemical entities","Enols","Enones","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.","substituents":["Alpha-haloketone","Alpha-chloroketone","Vinylogous acid","Enone","Acryloyl-group","Ketone","Enol","Organic oxide","Hydrocarbon derivative","Organochloride","Organohalogen compound","Alkyl halide","Alkyl chloride","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003131","name":"Alpha,beta-unsaturated carbonyl compounds","chemont_id":"CHEMONTID:0003131","description":"Carbonyl compounds with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003672","name":"Alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003672","description":"Ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004809","name":"Alpha-chloroketones","chemont_id":"CHEMONTID:0004809","description":"Organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enol (CHEBI:33823)","ketone (CHEBI:17087)","organochlorine compound (CHEBI:36683)","olefinic compound (CHEBI:78840)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)","alpha,beta-unsaturated ketone (CHEBI:51721)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Halogenated fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}