{"id":31288,"npaid":"NPA031288","original_name":"Hapalonamide H","mol_formula":"C21H24N2O2","mol_weight":"336.4350","exact_mass":"336.1838","inchikey":"JECFIXMTIIOGJS-QTRJSKNGSA-N","smiles":"[C-]#[N+][C@@H]1[C@H]2C(=O)C3=C(C=CC=C3NC=O)C(C)(C)[C@@H]2CC[C@]1(C)C=C","cluster_id":2376,"node_id":1872,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24N2O2/c1-6-21(4)11-10-14-17(19(21)22-5)18(25)16-13(20(14,2)3)8-7-9-15(16)23-12-24/h6-9,12,14,17,19H,1,10-11H2,2-4H3,(H,23,24)/t14-,17-,19-,21+/m1/s1","m_plus_h":"337.1911","m_plus_na":"359.1730","origin_reference":{"doi":"10.1016/S0031-9422(00)97798-7","pmid":null,"authors":"Richard E. Moore, Xu-qiang G. Yang, Gregory M.L. Patterson, Rosanne Bonjouklian, Tim A. Smitk","title":"Hapalonamides and other oxidized hapalindoles from Hapalosiphon fontinalis","journal":"Phytochemistry","year":1989,"volume":"28","issue":"5","pages":"1565-1567"},"origin_organism":{"id":814,"type":"Bacterium","genus":"Hapalosiphon","species":"fontinalis","taxon":{"id":437,"name":"Hapalosiphon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":162985,"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":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/S0031-9422(00)97798-7","structure_smiles":"[C-]#[N+][C@@H]1[C@H]2C(=O)C3=C(C=CC=C3NC=O)C(C)(C)[C@@H]2CC[C@]1(C)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0273583"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"CC1(C)[C@@H]2CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@H]2C(=O)c2c(cccc12)N=CO","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=JECFIXMTIIOGJS-QTRJSKNGSA-N","subclass":null,"ancestors":["Anthracenes","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic isocyanides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Tetralins"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.","substituents":["Anthracene","Tetralin","Aryl ketone","Aryl alkyl ketone","Ketone","Carboximidic acid","Carboximidic acid derivative","Organic isocyanide","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic nitrogen compound","Organic oxide","Hydrocarbon derivative","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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/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-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","dipolar compound (CHEBI:51151)","isocyanide (CHEBI:35353)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthracenes (CHEBI:46955)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}