{"id":31113,"npaid":"NPA031113","original_name":"Conulothiazole C","mol_formula":"C25H33ClN2OS","mol_weight":"445.0720","exact_mass":"444.2002","inchikey":"FMQFYRHBQHQFMX-GHIRWXSUSA-N","smiles":"C/C(=C\\C(C)CC(C)CC/C(=C/Cl)CC1=CC=CC=C1)C(=O)NC(C)C1=NC=CS1","cluster_id":9049,"node_id":6090,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H33ClN2OS/c1-18(10-11-23(17-26)16-22-8-6-5-7-9-22)14-19(2)15-20(3)24(29)28-21(4)25-27-12-13-30-25/h5-9,12-13,15,17-19,21H,10-11,14,16H2,1-4H3,(H,28,29)/b20-15+,23-17-","m_plus_h":"445.2075","m_plus_na":"467.1894","origin_reference":{"doi":"10.1039/C9QO00074G","pmid":31871685,"authors":"Teta, R; Sala, GD; Esposito, G; Via, CW; Mazzoccoli, C; Piccoli, C; Bertin, MJ; Costantino, V; Mangoni, A","title":"A joint molecular networking study of a Smenospongia sponge and a cyanobacterial bloom revealed new antiproliferative chlorinated polyketides.","journal":"Organic Chemistry Frontiers","year":2019,"volume":"6","issue":"11","pages":"1762-1774"},"origin_organism":{"id":463,"type":"Bacterium","genus":"Trichodesmium","species":"sp.","taxon":{"id":489,"name":"Trichodesmium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1205,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/C9QO00074G","structure_smiles":"C/C(=C\\C(C)CC(C)CC/C(=C/Cl)CC1=CC=CC=C1)C(=O)NC(C)C1=NC=CS1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678010%Conulothiazole C%3"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(Cl)=C(/CCC(C)CC(C)C(\\[H])=C(/C)C(O)=NC(C)C1=NC=CS1)CC1=CC=CC=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=FMQFYRHBQHQFMX-GHIRWXSUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["Aromatic monoterpenoids","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Chloroalkenes","Haloalkenes","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocyclic monoterpenoids","Monoterpenoids","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Prenol lipids","Propargyl-type 1,3-dipolar organic compounds","Thiazoles","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as aromatic monoterpenoids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","benzenes (CHEBI:22712)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","organochlorine compound (CHEBI:36683)","dipolar compound (CHEBI:51151)","chloroalkene (CHEBI:36387)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}