{"id":27320,"npaid":"NPA027320","original_name":"Mirabilene E isonitrile","mol_formula":"C24H39NO4","mol_weight":"405.5790","exact_mass":"405.2879","inchikey":"IBWHSOUJBPQKSP-GZFUUHCPSA-N","smiles":"C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)C(=C)/C=C(/C)C/C=C(\\C)C#N)OC)OC)OC","cluster_id":8252,"node_id":5605,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H39NO4/c1-9-10-21(26-5)14-22(27-6)15-23(28-7)16-24(29-8)20(4)13-18(2)11-12-19(3)17-25/h9,12-13,21-24H,1,4,10-11,14-16H2,2-3,5-8H3/b18-13-,19-12+/t21-,22-,23-,24-/m0/s1","m_plus_h":"406.2952","m_plus_na":"428.2771","origin_reference":{"doi":"10.1021/jo00301a041","pmid":null,"authors":"Carmeli S; Moore R; Patterson G; Mori Y; Suzuki M","title":"Isonitriles from the blue-green alga Scytonema mirabile","journal":"Journal of Organic Chemistry","year":1990,"volume":"55","issue":"14","pages":"4431-4438"},"origin_organism":{"id":9683,"type":"Bacterium","genus":"Scytonema","species":"mirabilis 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":"10.1021/jo00301a041","structure_smiles":"C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)C(=C)/C=C(/C)C/C=C(\\C)C#N)OC)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0148937"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},"smiles":"[H]\\C(C\\C(C)=C(\\[H])C(=C)[C@]([H])(C[C@]([H])(C[C@]([H])(C[C@]([H])(CC=C)OC)OC)OC)OC)=C(\\C)C#N","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=IBWHSOUJBPQKSP-GZFUUHCPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004504","name":"Organic cyanides","chemont_id":"CHEMONTID:0004504","description":"Organic nitrogen compounds that contain the cyano (C#N) group. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ether (CHEBI:25698)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","nitrile (CHEBI:18379)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","cyanides (CHEBI:23424)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}