{"id":13015,"npaid":"NPA013015","original_name":"Chondrochloren B","mol_formula":"C28H42ClNO7","mol_weight":"540.0970","exact_mass":"539.2650","inchikey":"BIBQKWSSQXEIHK-IRFDLBBPSA-N","smiles":"CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OCC)O)OC)/C)O","cluster_id":393,"node_id":354,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/b14-13-,18-15+/t17-,19+,23-,24+,26-,27-/m1/s1","m_plus_h":"540.2723","m_plus_na":"562.2542","origin_reference":{"doi":"10.1016/j.chembiol.2008.11.005","pmid":19171307,"authors":"Rachid, Shwan; Scharfe, Maren; Blöcker, Helmut; Weissman, Kira J; Müller, Rolf","title":"Unusual chemistry in the biosynthesis of the antibiotic chondrochlorens","journal":"Chemistry & Biology","year":2009,"volume":"16","issue":"1","pages":"70"},"origin_organism":{"id":433,"type":"Bacterium","genus":"Chondromyces","species":"crocatus","taxon":{"id":179,"name":"Chondromyces","rank":"genus","taxon_db":"lpsn","external_id":"515363","ncbi_id":50,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":177,"name":"Polyangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.chembiol.2008.11.005","structure_smiles":"CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OCC)O)OC)/C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008246"}],"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":"CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\\C)=C\\[C@@H](OC)[C@@H](O)[C@@H](OCC)C(=O)N\\C=C/C1=CC(Cl)=C(O)C=C1","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=BIBQKWSSQXEIHK-IRFDLBBPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Beta-hydroxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Dialkyl ethers","Enones","Ethers","Fatty Acyls","Fatty amides","Halobenzenes","Halophenols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monosaccharides","N-acyl amines","O-chlorophenols","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Secondary alcohols","Secondary carboxylic acid amides","Styrenes","b'-hydroxy-alpha,beta-unsaturated ketones"],"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 styrenes. These are organic compounds containing an ethenylbenzene moiety.","substituents":["2-halophenol","2-chlorophenol","Styrene","Chlorobenzene","Halobenzene","1-hydroxy-2-unsubstituted benzenoid","Phenol","B'-hydroxy-alpha,beta-unsaturated-ketone","Fatty amide","Fatty acyl","Monosaccharide","N-acyl-amine","Aryl chloride","Alpha-branched alpha,beta-unsaturated-ketone","Aryl halide","Beta-hydroxy ketone","Enone","Alpha,beta-unsaturated ketone","Acryloyl-group","Secondary carboxylic acid amide","Ketone","Secondary alcohol","Carboxamide group","Ether","Dialkyl ether","Carboxylic acid derivative","Organic oxide","Alcohol","Organic nitrogen compound","Organohalogen compound","Carbonyl group","Organochloride","Organonitrogen compound","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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'."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monochlorophenol (CHEBI:38857)","enone (CHEBI:51689)","beta-hydroxy ketone (CHEBI:55380)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","styrenes (CHEBI:26799)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","benzenes (CHEBI:22712)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","ketone (CHEBI:17087)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}