{"id":24360,"npaid":"NPA024360","original_name":"Tridecanenitrile","mol_formula":"C13H25N","mol_weight":"195.3500","exact_mass":"195.1987","inchikey":"WKJHMKQSIBMURP-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCC#N","cluster_id":7449,"node_id":5095,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3","m_plus_h":"196.2060","m_plus_na":"218.1879","origin_reference":{"doi":"10.1002/anie.201611940","pmid":28276609,"authors":"Montes Vidal, Diogo; von Rymon-Lipinski, Anna-Lena; Ravella, Srinivasa; Groenhagen, Ulrike; Herrmann, Jennifer; Zaburannyi, Nestor; Zarbin, Paulo H. G.; Varadarajan, Adithi R.; Ahrens, Christian H.; Weisskopf, Laure; Müller, Rolf; Schulz, Stefan","title":"Long-Chain Alkyl Cyanides: Unprecedented Volatile Compounds Released by Pseudomonas and Micromonospora Bacteria","journal":"Angewandte Chemie International Edition","year":2017,"volume":"56","issue":"15","pages":"4342-4346"},"origin_organism":{"id":8562,"type":"Bacterium","genus":"Pseudomonas","species":"veronii R02","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":"10.1002/anie.201611940","structure_smiles":"CCCCCCCCCCCCC#N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016308"}],"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":"CCCCCCCCCCCCC#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=WKJHMKQSIBMURP-UHFFFAOYSA-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. The group can be present either in the anionic or covalently bond form."},"ancestors":["Chemical entities","Hydrocarbon derivatives","Nitriles","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organonitrogen 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 nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.","substituents":["Nitrile","Carbonitrile","Organopnictogen compound","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000362","name":"Nitriles","chemont_id":"CHEMONTID:0000362","description":"Compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N."},"intermediate_nodes":[],"alternative_parents":[{"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":["pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","nitrile (CHEBI:18379)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","cyanides (CHEBI:23424)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hydrocarbons"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}