{"id":19247,"npaid":"NPA019247","original_name":"Ambigol A","mol_formula":"C18H8Cl6O3","mol_weight":"484.9770","exact_mass":"481.8605","inchikey":"AHLSIYMTIQLHAO-UHFFFAOYSA-N","smiles":"C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C(=C2O)C3=CC(=CC(=C3O)Cl)Cl)Cl)Cl","cluster_id":2407,"node_id":1895,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H8Cl6O3/c19-7-1-2-14(10(21)4-7)27-18-13(24)6-11(22)15(17(18)26)9-3-8(20)5-12(23)16(9)25/h1-6,25-26H","m_plus_h":"482.8678","m_plus_na":"504.8497","origin_reference":{"doi":"10.1021/jo00076a013","pmid":null,"authors":"Falch, Beatrix S.; Koenig, Gabriele M.; Wright, Anthony D.; Sticher, Otto; Ruegger, Heinz; Bernardinelli, Gerald","title":"Ambigol A and B: new biologically active polychlorinated aromatic compounds from the terrestrial blue-green alga Fischerella ambigua","journal":"Journal of Organic Chemistry","year":1993,"volume":"58","issue":"24","pages":"6570-6575"},"origin_organism":{"id":1011,"type":"Bacterium","genus":"Fischerella","species":"ambigua","taxon":{"id":436,"name":"Fischerella","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1190,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00076a013","structure_smiles":"C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C(=C2O)C3=CC(=CC(=C3O)Cl)Cl)Cl)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0073360"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"OC1=C(Cl)C=C(Cl)C=C1C1=C(O)C(OC2=C(Cl)C=C(Cl)C=C2)=C(Cl)C=C1Cl","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=AHLSIYMTIQLHAO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000041","name":"Biphenyls and derivatives","chemont_id":"CHEMONTID:0000041","description":"Organic compounds containing to benzene rings linked together by a C-C bond."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Biphenyls and derivatives","Chemical entities","Chlorinated biphenyls","Chlorobenzenes","Chlorophenols","Diarylethers","Dichlorobenzenes","Diphenylethers","Ethers","Halobenzenes","Halophenols","Hydrocarbon derivatives","M-chlorophenols","O-chlorophenols","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","P-chlorophenols","Phenol ethers","Phenols","Phenoxy compounds","Polychlorinated biphenyls"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.","substituents":["Polychlorinated biphenyl","Diphenylether","Diaryl ether","Phenoxy compound","1,3-dichlorobenzene","4-halophenol","3-halophenol","Phenol ether","4-chlorophenol","2-halophenol","3-chlorophenol","2-chlorophenol","Chlorobenzene","1-hydroxy-4-unsubstituted benzenoid","Halobenzene","Phenol","Aryl halide","Aryl chloride","Ether","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Organochloride","Organohalogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003030","name":"Polychlorinated biphenyls","chemont_id":"CHEMONTID:0003030","description":"Organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000500","name":"Chlorinated biphenyls","chemont_id":"CHEMONTID:0000500","description":"Organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002772","name":"P-chlorophenols","chemont_id":"CHEMONTID:0002772","description":"Chlorophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002771","name":"O-chlorophenols","chemont_id":"CHEMONTID:0002771","description":"Chlorophenols carrying a iodine at the C2 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002770","name":"M-chlorophenols","chemont_id":"CHEMONTID:0002770","description":"Chlorophenols carrying a iodine at the C3 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002564","name":"Dichlorobenzenes","chemont_id":"CHEMONTID:0002564","description":"Compounds containing a benzene with exactly two chlorine atoms attached to it."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","benzenes (CHEBI:22712)","monochlorophenol (CHEBI:38857)","dichlorobenzene (CHEBI:23697)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","organic molecule (CHEBI:72695)","polychlorobiphenyl (CHEBI:53156)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","biphenyls (CHEBI:22888)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Diphenyl ethers, biphenyls, dibenzyls and stilbenes (PK1309)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Diphenyl ethers (DPEs)"]}}