{"id":14729,"npaid":"NPA014729","original_name":"Pyrronazol C1","mol_formula":"C15H19ClN2O3","mol_weight":"310.7810","exact_mass":"310.1084","inchikey":"OWGSIPWEKDUMBP-SOFGYWHQSA-N","smiles":"CC(C(C)O)C(C1=COC(=N1)/C(=C/C2=CC=C(N2)Cl)/C)O","cluster_id":3408,"node_id":2575,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H19ClN2O3/c1-8(6-11-4-5-13(16)17-11)15-18-12(7-21-15)14(20)9(2)10(3)19/h4-7,9-10,14,17,19-20H,1-3H3/b8-6+","m_plus_h":"311.1157","m_plus_na":"333.0976","origin_reference":{"doi":"10.1021/np400877r","pmid":24460410,"authors":"Jansen, Rolf; Sood, Sakshi; Huch, Volker; Kunze, Brigitte; Stadler, Marc; Mueller, Rolf","title":"Pyrronazols, metabolites from the myxobacteria Nannocystis pusilla and N. exedens, are unusual chlorinated pyrone-oxazole-pyrroles","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"2","pages":"320-326"},"origin_organism":{"id":2306,"type":"Bacterium","genus":"Nannocystis","species":"pusilla strain Ari7","taxon":{"id":189,"name":"Nannocystis","rank":"genus","taxon_db":"lpsn","external_id":"516150","ncbi_id":53,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":187,"name":"Nannocystaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":224463}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400877r","structure_smiles":"CC(C(C)O)C(C1=COC(=N1)/C(=C/C2=CC=C(N2)Cl)/C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012456"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000436","name":"Azoles","chemont_id":"CHEMONTID:0000436","description":"Organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen."},"smiles":"CC(O)C(C)C(O)c1coc(n1)C(\\C)=C\\c1ccc(Cl)[nH]1","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=OWGSIPWEKDUMBP-SOFGYWHQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000083","name":"Oxazoles","chemont_id":"CHEMONTID:0000083","description":"Compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},"ancestors":["2,4-disubstituted oxazoles","Alcohols and polyols","Aromatic alcohols","Aryl chlorides","Aryl halides","Azacyclic compounds","Azoles","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Pyrroles","Secondary alcohols","Substituted pyrroles"],"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 2,4-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.","substituents":["2,4-disubstituted 1,3-oxazole","Aryl chloride","Aryl halide","Substituted pyrrole","Pyrrole","Heteroaromatic compound","Secondary alcohol","Oxacycle","Azacycle","Aromatic alcohol","Organic nitrogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Organopnictogen compound","Organic oxygen compound","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002638","name":"2,4-disubstituted oxazoles","chemont_id":"CHEMONTID:0002638","description":"Compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrroles (CHEBI:26455)","organochlorine compound (CHEBI:36683)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","oxazole (CHEBI:35790)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}