{"id":4605,"npaid":"NPA004605","original_name":"Hapalonamide A","mol_formula":"C21H23ClN2O2","mol_weight":"370.8800","exact_mass":"370.1448","inchikey":"FXUGCACUUONQJC-UEBIASGRSA-N","smiles":"C[C@@]1([C@@H](C[C@H]2C([C@@H]1[N+]#[C-])C(=O)C3=C(C2(C)C)C=CC=C3NC=O)Cl)C=C","cluster_id":2376,"node_id":1872,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H23ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,10H2,2-4H3,(H,24,25)/t13-,15+,17?,19-,21-/m0/s1","m_plus_h":"371.1521","m_plus_na":"393.1340","origin_reference":{"doi":"10.1021/jo00226a009","pmid":null,"authors":"Moore, Richard E.;Yang, Xu-Qiang G ; Patterson, Gregory M. L.","title":"Fontonamide and Anhydrohapaloxindole A, Two New Alkaloids from the Blue-Green Alga Hapalosiphon fontinalis","journal":"Journal of the American Chemical Society","year":1987,"volume":"52","issue":"17","pages":"3773-3777"},"origin_organism":{"id":2544,"type":"Bacterium","genus":"Hapalosiphon","species":"welwitschii","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":"10.1021/jo00226a009","structure_smiles":"C[C@@]1([C@@H](C[C@H]2C([C@@H]1[N+]#[C-])C(=O)C3=C(C2(C)C)C=CC=C3NC=O)Cl)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0290382"}],"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]2C[C@@H](Cl)[C@](C)(C=C)[C@@H]([N+]#[C-])C2C(=O)c2c(NC=O)cccc12","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=FXUGCACUUONQJC-UEBIASGRSA-N","subclass":null,"ancestors":["Alkyl chlorides","Alkyl halides","Anthracenes","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Ketones","N-arylamides","Organic acids and derivatives","Organic compounds","Organic isocyanides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic zwitterions","Organochlorides","Organohalogen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary carboxylic acid amides","Tetralins","Vinylogous amides"],"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. 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They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","aromatic amide (CHEBI:62733)","aromatic ketone (CHEBI:76224)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","isocyanide (CHEBI:35353)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organochlorine compound (CHEBI:36683)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthracenes (CHEBI:46955)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","amide (CHEBI:32988)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hapalindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}