{"id":6501,"npaid":"NPA006501","original_name":"Phthoxazolin","mol_formula":"C16H22N2O3","mol_weight":"290.3630","exact_mass":"290.1630","inchikey":"MRTUFVRJHFZVOT-FJOYPXEJSA-N","smiles":"C/C(=C/C=C\\C=C\\CC1=CN=CO1)/[C@H](C(C)(C)C(=O)N)O","cluster_id":1530,"node_id":1257,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H22N2O3/c1-12(14(19)16(2,3)15(17)20)8-6-4-5-7-9-13-10-18-11-21-13/h4-8,10-11,14,19H,9H2,1-3H3,(H2,17,20)/b6-4-,7-5+,12-8-/t14-/m1/s1","m_plus_h":"291.1703","m_plus_na":"313.1522","origin_reference":{"doi":"10.7164/antibiotics.43.1034","pmid":2211353,"authors":"OMURA, SATOSHI; TANAKA, YOSHITAKE; KANAYA, ISAO; SHINOSE, MAYUMI; TAKAHASHI, YOKO","title":"Phthoxazolin, a specific inhibitor of cellulose biosynthesis, produced by a strain of Streptomyces sp","journal":"Journal of Antibiotics","year":1990,"volume":"43","issue":"8","pages":"1034-1036"},"origin_organism":{"id":3153,"type":"Bacterium","genus":"Streptomyces","species":"sp. OM-5714","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":"10.7164/antibiotics.43.1034","structure_smiles":"C/C(=C/C=C\\C=C\\CC1=CN=CO1)/[C@H](C(C)(C)C(=O)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001740"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972335%Suspect related to NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,6Z,8E)- (predicted molecular formula: C16H20N2O2) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132539%Suspect related to NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,6Z,8E)- (predicted molecular formula SIRIUS: C16H24N2O4 / BUDDY: C16H24N2O4) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000853958%NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,%1!CCMSLIB00000853961%NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,%1!CCMSLIB00000853962%NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972336%Suspect related to NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,6Z,8E)- (predicted molecular formula: C16H24N2O4) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132538%Suspect related to NCGC00380954-01_C16H22N2O3_4,6,8-Decatrienamide, 3-hydroxy-2,2,4-trimethyl-10-(5-oxazolyl)-, (3R,4Z,6Z,8E)- (predicted molecular formula SIRIUS: C16H20N2O2 / BUDDY: C16H20N2O2) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0010479"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"C\\C(=C\\C=C/C=C/CC1=CN=CO1)[C@@H](O)C(C)(C)C(N)=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=MRTUFVRJHFZVOT-FJOYPXEJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Primary carboxylic acid amides","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.","substituents":["Fatty amide","Azole","Oxazole","Heteroaromatic compound","Carboxamide group","Primary carboxylic acid amide","Secondary alcohol","Organoheterocyclic compound","Carboxylic acid derivative","Azacycle","Oxacycle","Organic nitrogen compound","Organic oxide","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxazole (CHEBI:35790)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear polyenes"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}