{"id":926,"npaid":"NPA000926","original_name":"Didehydromirabazole A","mol_formula":"C18H22N4S4","mol_weight":"422.6700","exact_mass":"422.0727","inchikey":"BDZRADRTDBWWNO-MSOLQXFVSA-N","smiles":"CC1=CSC([C@@]2(C)CSC(C3=CSC([C@]4(C)CSC(C(C)C)=N4)=N3)=N2)=N1","cluster_id":646,"node_id":573,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H22N4S4/c1-10(2)13-21-18(5,8-25-13)16-20-12(7-24-16)14-22-17(4,9-26-14)15-19-11(3)6-23-15/h6-7,10H,8-9H2,1-5H3/t17-,18+/m1/s1","m_plus_h":"423.0800","m_plus_na":"445.0619","origin_reference":{"doi":"10.1016/s0040-4039(00)78793-4","pmid":null,"authors":"Carmeli; Moore; Patterson","title":"Mirabazoles, minor tantazole-related cytotoxins from the terrestrial blue-green alga Scytonema mirabile","journal":"Tetrahedron Letters","year":1991,"volume":"32","issue":"23","pages":"2593-2596"},"origin_organism":{"id":732,"type":"Bacterium","genus":"Scytonema","species":"mirabile (Dillwyn) Bornet (strain BY-8-1)","taxon":{"id":446,"name":"Scytonema","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1203,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)78793-4","structure_smiles":"CC1=CSC([C@@]2(C)CSC(C3=CSC([C@]4(C)CSC(C(C)C)=N4)=N3)=N2)=N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC(C)C1=NC(C)(CS1)c1nc(cs1)C1=NC(C)(CS1)c1nc(C)cs1","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=BDZRADRTDBWWNO-UHFFFAOYSA-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","Azacyclic compounds","Azoles","Azolines","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Imidothioesters","Imidothiolactones","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","Thiazoles","Thiazolines"],"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","Imidothiolactone","Heteroaromatic compound","Meta-thiazoline","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organic nitrogen compound","Organopnictogen compound","Hydrocarbon derivative","Organonitrogen 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/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/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":["heterocyclic compound (CHEBI:5686)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tantazoles and mirabazoles"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}