{"id":5497,"npaid":"NPA005497","original_name":"Chlorotonil A","mol_formula":"C26H32Cl2O4","mol_weight":"479.4440","exact_mass":"478.1678","inchikey":"RQYZFUUTQJMTMJ-JCSZEPHKSA-N","smiles":"C[C@@H]1/C=C\\C=C\\[C@@H](OC(=O)[C@H](C(=O)C(C(=O)[C@@H]2[C@H]1C=C[C@H]3[C@H]2[C@@H](C=C(C3)C)C)(Cl)Cl)C)C","cluster_id":2690,"node_id":548,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6-,9-7+/t15-,16-,17+,18+,19-,20+,21-,22-/m1/s1","m_plus_h":"479.1751","m_plus_na":"501.1570","origin_reference":{"doi":"10.1128/aac.03326-14","pmid":25114138,"authors":"Held, Jana; Gebru, Tamirat; Kalesse, Markus; Jansen, Rolf; Gerth, Klaus; Müller, Rolf; Mordmüller, Benjamin","title":"Antimalarial activity of the myxobacterial macrolide chlorotonil a","journal":"Antimicrobial Agents and Chemotherapy","year":2014,"volume":"58","issue":"11","pages":"6378-6384"},"origin_organism":{"id":99,"type":"Bacterium","genus":"Sorangium","species":"cellulosum","taxon":{"id":182,"name":"Sorangium","rank":"genus","taxon_db":"lpsn","external_id":"516617","ncbi_id":39643,"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":["10.1002/anie.200703930"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/aac.03326-14","structure_smiles":"C[C@@H]1/C=C\\C=C\\[C@@H](OC(=O)[C@H](C(=O)C(C(=O)[C@@H]2[C@H]1C=C[C@H]3[C@H]2[C@@H](C=C(C3)C)C)(Cl)Cl)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001299"},{"external_db_name":"npmrd","external_db_code":"NP0013199"},{"external_db_name":"npmrd","external_db_code":"NP0276206"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"C[C@@H]1C=C(C)C[C@H]2C=C[C@@H]3[C@H]([C@H]12)C(=O)C(Cl)(Cl)C(=O)[C@H](C)C(=O)O[C@@H](C)\\C=C\\C=C/[C@H]3C","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=RQYZFUUTQJMTMJ-JCSZEPHKSA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Alkyl chlorides","Alkyl halides","Alpha-chloroketones","Alpha-haloketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organochlorine compound (CHEBI:36683)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Erythromycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}