{"id":27317,"npaid":"NPA027317","original_name":"Mirabilene B isonitrile","mol_formula":"C24H39NO4","mol_weight":"405.5790","exact_mass":"405.2879","inchikey":"DXDWWQYVFWGLPI-MRHINEGBSA-N","smiles":"[C-]#[N+]/C(C)=C/C=C(C)/C=C(\\C)[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC","cluster_id":8251,"node_id":5604,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H39NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,11,15-17H2,2-4,6-9H3/b18-12+,19-14+,20-13+/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-]#[N+]/C(C)=C/C=C(C)/C=C(\\C)[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0180437"}],"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":"CO[C@@H](CC=C)C[C@@H](C[C@@H](C[C@H](OC)C(\\C)=C\\C(\\C)=C\\C=C(/C)[N+]#[C-])OC)OC","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=DXDWWQYVFWGLPI-MRHINEGBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001306","name":"Organic isocyanides","chemont_id":"CHEMONTID:0001306","description":"Organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-)."},"ancestors":["Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Organic compounds","Organic isocyanides","Organic nitrogen compounds","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004707","name":"Organic nitrogen compounds","chemont_id":"CHEMONTID:0004707","description":"Organic compounds containing a nitrogen atom."},"description":"This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).","substituents":["Organic isocyanide","Ether","Dialkyl ether","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001306","name":"Organic isocyanides","chemont_id":"CHEMONTID:0001306","description":"Organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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":"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)","isocyanide (CHEBI:35353)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}