{"id":11246,"npaid":"NPA011246","original_name":"Orinocin","mol_formula":"C19H19NO6","mol_weight":"357.3620","exact_mass":"357.1212","inchikey":"XENAWSJFNWCPOG-WPMUKRGUSA-N","smiles":"CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/CO2","cluster_id":1035,"node_id":892,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H19NO6/c1-11-17(21)12(2)19(24-3)26-18(11)16-9-14(10-25-16)8-13-4-6-15(7-5-13)20(22)23/h4-8,16H,9-10H2,1-3H3/b14-8-/t16-/m1/s1","m_plus_h":"358.1285","m_plus_na":"380.1104","origin_reference":{"doi":"10.1002/anie.200602840","pmid":17066387,"authors":"Müller, Markus; Kusebauch, Björn; Liang, Guangxin; Beaudry, Christopher M; Trauner, Dirk; Hertweck, Christian","title":"Photochemical origin of the immunosuppressive SNF4435C/D and formation of orinocin through \"polyene splicing\"","journal":"Angewandte Chemie International Edition","year":2006,"volume":"45","issue":"46","pages":"7835-7838"},"origin_organism":{"id":4245,"type":"Bacterium","genus":"Streptomyces","species":"orinoci","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200602840","structure_smiles":"CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/CO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000110"},{"external_db_name":"npmrd","external_db_code":"NP0006610"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\\C(CO1)=C\\C1=CC=C(C=C1)[N+]([O-])=O","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=XENAWSJFNWCPOG-WPMUKRGUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000036","name":"Nitrobenzenes","chemont_id":"CHEMONTID:0000036","description":"Compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group."},"ancestors":["Alkyl aryl ethers","Allyl-type 1,3-dipolar organic compounds","Benzene and substituted derivatives","Benzenoids","C-nitro compounds","Carbonyl compounds","Chemical entities","Cyclic ketones","Dialkyl ethers","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Nitroaromatic compounds","Nitrobenzenes","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Propargyl-type 1,3-dipolar organic compounds","Pyranones and derivatives","Pyrans","Tetrahydrofurans","Vinylogous esters"],"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 nitrobenzenes. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic compound (CHEBI:33655)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","nitrobenzenes (CHEBI:48109)","chemical entity (CHEBI:24431)","nitro compound (CHEBI:35715)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["4-pyrone derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}