{"id":2392,"npaid":"NPA002392","original_name":"Ambiguine J isonitrile","mol_formula":"C26H30N2O3","mol_weight":"418.5370","exact_mass":"418.2256","inchikey":"GTBYKMVNBWUXSM-XIFLMVLWSA-N","smiles":"C[C@]1(CC[C@@H]2[C@]3([C@]1([C@H]4[C@H](O4)C(C5=NC6=CC=CC(=C6[C@]53O)C2(C)C)(C)C)[N+]#[C-])O)C=C","cluster_id":1430,"node_id":407,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18-,19+,23+,24-,25+,26-/m0/s1","m_plus_h":"419.2329","m_plus_na":"441.2148","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=NC6=CC=CC(=C6[C@]53O)C2(C)C)(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":"npmrd","external_db_code":"NP0006920"}],"classyfire":{"class":{"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."},"smiles":"[H][C@@]12O[C@]1([H])C(C)(C)C1=NC3=CC=CC4=C3[C@@]1(O)[C@@]1(O)[C@@]([H])(CC[C@@](C)(C=C)[C@]21[N+]#[C-])C4(C)C","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=GTBYKMVNBWUXSM-XIFLMVLWSA-N","subclass":null,"ancestors":["1,2-diols","3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","Imines","Indoles","Indoles and derivatives","Isoindoles and derivatives","Ketimines","Organic 1,3-dipolar compounds","Organic compounds","Organic isocyanides","Organic nitrogen compounds","Organic oxygen compounds","Organic zwitterions","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Polyols","Propargyl-type 1,3-dipolar organic compounds","Tertiary alcohols","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 tetralins. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","isoindoles (CHEBI:24897)","tertiary alcohol (CHEBI:26878)","ketimine (CHEBI:33272)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","dipolar compound (CHEBI:51151)","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)","tetralins (CHEBI:36786)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Hapalindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}