{"id":20291,"npaid":"NPA020291","original_name":"Indigoidine","mol_formula":"C10H8N4O4","mol_weight":"248.1980","exact_mass":"248.0546","inchikey":"YCZATMZTIWSFLZ-UHFFFAOYSA-N","smiles":"C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O","cluster_id":6431,"node_id":4445,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H8N4O4/c11-5-1-3(7(15)13-9(5)17)4-2-6(12)10(18)14-8(4)16/h1-2,11H,12H2,(H,13,15,17)(H2,14,16,18)","m_plus_h":"249.0619","m_plus_na":"271.0438","origin_reference":{"doi":"10.1007/BF00406851","pmid":null,"authors":"Kuhn, R; Starr, MP; Kuhn, DA; Bauer, H; Knackmuss, HJ","title":"Indigoidine and other bacterial pigments related to 3,3′-bipyridyl","journal":"Archiv für Mikrobiologie","year":1965,"volume":"51","issue":"1","pages":"71-84"},"origin_organism":{"id":5727,"type":"Bacterium","genus":"Pseudomonas","species":"indigofera","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/BF00406851","structure_smiles":"C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000375"},{"external_db_name":"mibig","external_db_code":"BGC0000727"},{"external_db_name":"npmrd","external_db_code":"NP0227811"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"NC1=C(O)N=C(O)C(=C1)C1=CC(=N)C(=O)N=C1O","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=YCZATMZTIWSFLZ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000326","name":"Bipyridines and oligopyridines","chemont_id":"CHEMONTID:0000326","description":"Organic compounds containing two pyridine rings linked to each other."},"ancestors":["Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminopyridines and derivatives","Azacyclic compounds","Bipyridines and oligopyridines","Carbonyl compounds","Carboxylic acids and derivatives","Chemical entities","Dihydropyridines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","Hydroxypyridines","Imines","Ketimines","N-acylimines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives"],"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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.","substituents":["Bipyridine","Hydroxypyridine","Dihydropyridine","Aminopyridine","Hydropyridine","Heteroaromatic compound","N-acylimine","Ketimine","Amino acid or derivatives","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Imine","Carbonyl group","Amine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000326","name":"Bipyridines and oligopyridines","chemont_id":"CHEMONTID:0000326","description":"Organic compounds containing two pyridine rings linked to each other."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004151","name":"Hydroxypyridines","chemont_id":"CHEMONTID:0004151","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000367","name":"Dihydropyridines","chemont_id":"CHEMONTID:0000367","description":"Compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000283","name":"Aminopyridines and derivatives","chemont_id":"CHEMONTID:0000283","description":"Organic heterocyclic compounds containing an amino group attached to a pyridine ring."},{"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/C0003091","name":"N-acylimines","chemont_id":"CHEMONTID:0003091","description":"N-acyl derivatives of imines. Imines are compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxypyridine (CHEBI:24745)","dihydropyridine (CHEBI:50075)","aminopyridine (CHEBI:38207)","organic aromatic compound (CHEBI:33659)","N-acylimine (CHEBI:51517)","ketimine (CHEBI:33272)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","bipyridines (CHEBI:50511)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","nitrogen molecular entity (CHEBI:51143)","imine (CHEBI:24783)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}