{"id":24055,"npaid":"NPA024055","original_name":"Trichothiazole A","mol_formula":"C17H21Cl2NS","mol_weight":"342.3350","exact_mass":"341.0772","inchikey":"RRELOQVRCVAZDA-HMHGSNSKSA-N","smiles":"C#CCCCCCC1=NC(=CS1)CC/C(=C\\Cl)/C/C=C/Cl","cluster_id":7358,"node_id":5041,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H21Cl2NS/c1-2-3-4-5-6-9-17-20-16(14-21-17)11-10-15(13-19)8-7-12-18/h1,7,12-14H,3-6,8-11H2/b12-7+,15-13-","m_plus_h":"342.0845","m_plus_na":"364.0664","origin_reference":{"doi":"10.1016/j.tetlet.2017.09.027","pmid":null,"authors":"Belisle, Richard S.; Via, Christopher W.; Schock, Tracey B.; Villareal, Tracy A.; Zimba, Paul V.; Beauchesne, Kevin R.; Moeller, Peter D.R.; Bertin, Matthew J.","title":"Trichothiazole A, a dichlorinated polyketide containing an embedded thiazole isolated from Trichodesmium blooms","journal":"Tetrahedron Letters","year":2017,"volume":"58","issue":"43","pages":"4066-4068"},"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":"10.1016/j.tetlet.2017.09.027","structure_smiles":"C#CCCCCCC1=NC(=CS1)CC/C(=C\\Cl)/C/C=C/Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678013%Trichothiazole A%3"},{"external_db_name":"npmrd","external_db_code":"NP0141708"}],"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":"Cl\\C=C\\C\\C(CCC1=CSC(CCCCCC#C)=N1)=C\\Cl","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=RRELOQVRCVAZDA-HMHGSNSKSA-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":["2,4-disubstituted thiazoles","Acetylides","Azacyclic compounds","Azoles","Chemical entities","Chloroalkenes","Haloalkenes","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic nitrogen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Thiazoles","Vinyl chlorides","Vinyl halides"],"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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.","substituents":["2,4-disubstituted 1,3-thiazole","Heteroaromatic compound","Acetylide","Azacycle","Chloroalkene","Haloalkene","Vinyl halide","Vinyl chloride","Organic nitrogen compound","Organopnictogen compound","Hydrocarbon derivative","Organonitrogen compound","Organochloride","Organohalogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004478","name":"Acetylides","chemont_id":"CHEMONTID:0004478","description":"Compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","organochlorine compound (CHEBI:36683)","chloroalkene (CHEBI:36387)","organonitrogen heterocyclic compound (CHEBI:38101)","acetylide (CHEBI:73478)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","thiazoles (CHEBI:48901)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}