{"id":1781,"npaid":"NPA001781","original_name":"Marinopyrazinone B","mol_formula":"C22H32N2O2","mol_weight":"356.5100","exact_mass":"356.2464","inchikey":"VPRZXCNKOANCBI-UHFFFAOYSA-N","smiles":"CC1=C(NC(=O)C(=N1)CC2=CC=C(C=C2)O)CCCCCCCC(C)C","cluster_id":1130,"node_id":965,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H32N2O2/c1-16(2)9-7-5-4-6-8-10-20-17(3)23-21(22(26)24-20)15-18-11-13-19(25)14-12-18/h11-14,16,25H,4-10,15H2,1-3H3,(H,24,26)","m_plus_h":"357.2537","m_plus_na":"379.2356","origin_reference":{"doi":"10.1016/j.chembiol.2015.07.014","pmid":26299672,"authors":"Choi, Eun Ju; Nam, Sang-Jip; Paul, Lauren; Beatty, Deanna; Kauffman, Christopher A; Jensen, Paul R; Fenical, William","title":"Previously Uncultured Marine Bacteria Linked to Novel Alkaloid Production.","journal":"Chemistry & Biology","year":2015,"volume":"22","issue":"9","pages":"1270-1279"},"origin_organism":{"id":1273,"type":"Bacterium","genus":"Mooreia","species":"alkaloidigena CNX-216","taxon":{"id":354,"name":"Mooreia","rank":"genus","taxon_db":"lpsn","external_id":"518338","ncbi_id":1522130,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":345,"name":"Cytophagia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":768503},{"id":346,"name":"Cytophagales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":768507},{"id":353,"name":"Mooreiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1522129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.chembiol.2015.07.014","structure_smiles":"CC1=C(NC(=O)C(=N1)CC2=CC=C(C=C2)O)CCCCCCCC(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014635"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CC(C)CCCCCCCc1[nH]c(=O)c(Cc2ccc(O)cc2)nc1C","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=VPRZXCNKOANCBI-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyrazines"],"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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.","substituents":["1-hydroxy-2-unsubstituted benzenoid","Pyrazine","Monocyclic benzene moiety","Heteroaromatic compound","Lactam","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrazines (CHEBI:38314)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}