{"id":27596,"npaid":"NPA027596","original_name":"Phycoerythrobilin","mol_formula":"C33H38N4O6","mol_weight":"586.6890","exact_mass":"586.2791","inchikey":"GLWKVDXAQHCAIO-BFLMWQRJSA-N","smiles":"C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(C)/C4=C\\C)C(C)=C3CCC(=O)O)[NH]2)NC1=O","cluster_id":8277,"node_id":5627,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7+,25-14?,29-15?","m_plus_h":"587.2864","m_plus_na":"609.2683","origin_reference":{"doi":"10.1021/ja00999a058","pmid":null,"authors":"Chapman D; Cole W; Siegelman H","title":"Structure of phycoerythrobilin","journal":"Journal of the American Chemical Society","year":1967,"volume":"89","issue":"23","pages":"5976-5977"},"origin_organism":{"id":9730,"type":"Bacterium","genus":"Phormidium","species":"persicinum","taxon":{"id":492,"name":"Phormidium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1198,"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":491,"name":"Phormidiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00999a058","structure_smiles":"C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(C)/C4=C\\C)C(C)=C3CCC(=O)O)[NH]2)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0287854"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001455","name":"Tetrapyrroles and derivatives","chemont_id":"CHEMONTID:0001455","description":"Polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next."},"smiles":"C\\C=C1/C(C)C(=O)N=C1C=C1NC(=CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)C(CCC(O)=O)=C1C","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=GLWKVDXAQHCAIO-BFLMWQRJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001593","name":"Bilirubins","chemont_id":"CHEMONTID:0001593","description":"Organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative."},"ancestors":["Azacyclic compounds","Bilirubins","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dipyrrins","Heteroaromatic compounds","Hydrocarbon derivatives","Imines","Lactams","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","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Pyrrolines","Secondary carboxylic acid amides","Substituted pyrroles","Tetrapyrroles 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 bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.","substituents":["Bilirubin skeleton","Dipyrrin","Dicarboxylic acid or derivatives","Substituted pyrrole","Pyrrole","Pyrroline","Heteroaromatic compound","Carboxamide group","N-acylimine","Lactam","Secondary carboxylic acid amide","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Carboxylic acid","Organic oxide","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001593","name":"Bilirubins","chemont_id":"CHEMONTID:0001593","description":"Organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four 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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/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":["dipyrrins (CHEBI:36749)","dicarboxylic acid (CHEBI:35692)","pyrroline (CHEBI:23763)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","N-acylimine (CHEBI:51517)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","biladienes (CHEBI:36735)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrroles (CHEBI:26455)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","oxygen molecular entity (CHEBI:25806)","tetrapyrrole (CHEBI:26932)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}