{"id":9721,"npaid":"NPA009721","original_name":"Thuggacin A","mol_formula":"C35H53NO7S","mol_weight":"631.8760","exact_mass":"631.3543","inchikey":"CGUNOWXWUXNOPE-IZQHEKLCSA-N","smiles":"C/C=C(C)/C=C(\\C)C(O)C(C)[C@H](O)[C@@H](O)[C@H]1C/C=C\\C=C\\[C@H](O)C[C@@H](O)[C@H](C)C2=NC(=CS2)/C=C(\\CCCCCC)C(=O)O1","cluster_id":2246,"node_id":1782,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25?,28-,29+,30+,31?,32-,33-/m0/s1","m_plus_h":"632.3616","m_plus_na":"654.3435","origin_reference":{"doi":"10.1002/chem.200700269","pmid":17506044,"authors":"Steinmetz, Heinrich; Irschik, Herbert; Kunze, Brigitte; Reichenbach, Hans; Höfle, Gerhard; Jansen, Rolf","title":"Thuggacins, macrolide antibiotics active against Mycobacterium tuberculosis: isolation from myxobacteria, structure elucidation, conformation analysis and biosynthesis","journal":"Chemistry - A European Journal","year":2007,"volume":"13","issue":"20","pages":"5822-5832"},"origin_organism":{"id":2432,"type":"Bacterium","genus":"Sorangium","species":"cellulosum strain So ce895","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":["10.1021/acs.joc.5b02426"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/chem.200700269","structure_smiles":"C/C=C(C)/C=C(\\C)C(O)C(C)[C@H](O)[C@@H](O)[C@H]1C/C=C\\C=C\\[C@H](O)C[C@@H](O)[C@H](C)C2=NC(=CS2)/C=C(\\CCCCCC)C(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001051"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427306%1%Thuggacin&A"},{"external_db_name":"npmrd","external_db_code":"NP0007067"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000436","name":"Azoles","chemont_id":"CHEMONTID:0000436","description":"Organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen."},"smiles":"CCCCCC\\C1=C/C2=CSC(=N2)[C@@H](C)[C@H](O)C[C@@H](O)\\C=C\\C=C/C[C@@H](OC1=O)[C@H](O)[C@@H](O)C(C)C(O)C(\\C)=C\\C(\\C)=C\\C","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=CGUNOWXWUXNOPE-IZQHEKLCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols","Thiazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as thiazoles. 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They contain at least one carbon atom and heteroatom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","thiazoles (CHEBI:48901)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}