{"id":20616,"npaid":"NPA020616","original_name":"Zincphyrin","mol_formula":"C36H38N4O8Zn+2","mol_weight":"720.1100","exact_mass":"718.1970","inchikey":"CLECSKMXEYBKMO-UHFFFAOYSA-N","smiles":"CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O.[Zn+2]","cluster_id":6475,"node_id":4478,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H38N4O8.Zn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2","m_plus_h":"719.2043","m_plus_na":"741.1862","origin_reference":{"doi":"10.7164/antibiotics.46.196","pmid":8436554,"authors":"Toriya M; Yaginuma S; Murofushi S; Ogawa K; Muto N; Hayashi M; Matsumoto K","title":"ZINCPHYRIN, A NOVEL COPROPORPHYRIN III WITH ZINC FROM Streptomyces sp.","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"1","pages":"196-200"},"origin_organism":{"id":5874,"type":"Bacterium","genus":"Streptomyces","species":"sp. AC8007 (FERM BP-10537)","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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.196","structure_smiles":"CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O.[Zn+2]","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022934"}],"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":"[Zn++].CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C(N3)C=C3N=C(C=C4N=C(C=C1N2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O","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=CLECSKMXEYBKMO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001926","name":"Metallotetrapyrroles","chemont_id":"CHEMONTID:0001926","description":"Polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom."},"ancestors":["Azacyclic compounds","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Metalloporphyrins","Metallotetrapyrroles","Organic acids and derivatives","Organic cations","Organic compounds","Organic metal salts","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic salts","Organic transition metal salts","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Porphyrins","Pyrroles","Substituted pyrroles","Tetracarboxylic acids and derivatives","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 metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.","substituents":["Metalloporphyrin","Porphyrin","Tetracarboxylic acid or derivatives","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Azacycle","Organic transition metal salt","Carboxylic acid","Carboxylic acid derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Organic cation","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000452","name":"Metalloporphyrins","chemont_id":"CHEMONTID:0000452","description":"Polycyclic compounds containing a porphyrin moiety and a metal atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000212","name":"Porphyrins","chemont_id":"CHEMONTID:0000212","description":"Compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},{"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."},{"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/C0003997","name":"Organic transition metal salts","chemont_id":"CHEMONTID:0003997","description":"Organic salt compounds containing a transition metal atom in its ionic form."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003609","name":"Organic cations","chemont_id":"CHEMONTID:0003609","description":"Organic compounds with a positive electric charge."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["porphyrins (CHEBI:26214)","organooxygen compound (CHEBI:36963)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","transition element molecular entity (CHEBI:33497)","organic salt (CHEBI:24868)","organic molecular entity (CHEBI:50860)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic cation (CHEBI:25697)","metalloporphyrin (CHEBI:25216)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","tetrapyrrole (CHEBI:26932)","organic acid (CHEBI:64709)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","metallotetrapyrrole (CHEBI:33909)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Aporphine alkaloids","Isoquinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tyrosine alkaloids"]}}