{"id":900,"npaid":"NPA000900","original_name":"Ambiguine I isonitrile","mol_formula":"C26H30N2O2","mol_weight":"402.5380","exact_mass":"402.2307","inchikey":"RVIIZRJMWFSNER-BDOGLJFWSA-N","smiles":"C[C@]1(CC[C@@H]2[C@]3([C@]1([C@H]4[C@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)C=C","cluster_id":449,"node_id":407,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20-,21+,24+,25-,26+/m0/s1","m_plus_h":"403.2380","m_plus_na":"425.2199","origin_reference":{"doi":"10.1021/np060495r","pmid":17315959,"authors":"Raveh, Avi; Carmeli, Shmuel","title":"Antimicrobial ambiguines from the cyanobacterium Fischerella sp. collected in Israel","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"2","pages":"196-201"},"origin_organism":{"id":402,"type":"Bacterium","genus":"Fischerella","species":"sp.","taxon":{"id":436,"name":"Fischerella","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1190,"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/np060495r","structure_smiles":"C[C@]1(CC[C@@H]2[C@]3([C@]1([C@H]4[C@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001126"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424905%3%Ambiguine&I&isonitrile"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424906%3%Ambiguine&I&isonitrile"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424907%3%Ambiguine&I&isonitrile"},{"external_db_name":"npmrd","external_db_code":"NP0006919"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=RVIIZRJMWFSNER-BDOGLJFWSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"CC1(C)[C@@H]2CC[C@@](C)(C=C)[C@]3([N+]#[C-])[C@@H]4O[C@@H]4C(C)(C)c4[nH]c5cccc1c5c4[C@@]23O","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=RVIIZRJMWFSNER-BDOGLJFWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Epoxides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isoindoles and derivatives","Organic compounds","Organic isocyanides","Organic nitrogen compounds","Organic oxygen compounds","Organic zwitterions","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyrroles","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 3-alkylindoles. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoindoles (CHEBI:24897)","benzenoid aromatic compound (CHEBI:33836)","tertiary alcohol (CHEBI:26878)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","isocyanide (CHEBI:35353)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hapalindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}