{"id":12289,"npaid":"NPA012289","original_name":"Metacycloprodigiosin","mol_formula":"C25H33N3O","mol_weight":"391.5590","exact_mass":"391.2624","inchikey":"XEPVVPTUOMXJRW-JLPGSUDCSA-N","smiles":"CCC1CCCCCCCCC2=CC1=C(N2)/C=C\\3/C(=CC(=N3)C4=CC=CN4)OC","cluster_id":2835,"node_id":130,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,26-27H,3-9,11-12H2,1-2H3/b24-16-","m_plus_h":"392.2697","m_plus_na":"414.2516","origin_reference":{"doi":"10.1021/ja01033a065","pmid":5780510,"authors":"Wasserman, H H; Rodgers, G C; Keith, D D","title":"Metacycloprodigiosin, a tripyrrole pigment from Streptomyces longisporus ruber","journal":"Journal of the American Chemical Society","year":1969,"volume":"91","issue":"5","pages":"1263-1264"},"origin_organism":{"id":3849,"type":"Bacterium","genus":"Streptomyces","species":"longisporus ruber","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":["10.1021/ja906122g","10.1016/j.tetlet.2014.12.075"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja01033a065","structure_smiles":"CCC1CCCCCCCCC2=CC1=C(N2)/C=C\\3/C(=CC(=N3)C4=CC=CN4)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002090"},{"external_db_name":"npmrd","external_db_code":"NP0021741"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},"smiles":"[H]\\C(C1=C2C=C(CCCCCCCCC2CC)N1)=C1\\N=C(C=C1OC)C1=CC=CN1","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=XEPVVPTUOMXJRW-JLPGSUDCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},"ancestors":["Azacyclic compounds","Chemical entities","Dipyrrins","Heteroaromatic compounds","Hydrocarbon derivatives","Imines","Ketimines","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Substituted pyrroles"],"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 dipyrrins. These are compounds containing two pyrrole rings fused via a methine (-C=) group.","substituents":["Dipyrrin","Heteroaromatic compound","Ketimine","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Imine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002028","name":"Dipyrrins","chemont_id":"CHEMONTID:0002028","description":"Compounds containing two pyrrole rings fused via a methine (-C=) group."},"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/C0001673","name":"Ketimines","chemont_id":"CHEMONTID:0001673","description":"Organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen )."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","ketimine (CHEBI:33272)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","dipyrrins (CHEBI:36749)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","oxygen molecular entity (CHEBI:25806)","pyrroles (CHEBI:26455)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}