{"id":28537,"npaid":"NPA028537","original_name":"Lobatamide A","mol_formula":"C27H32N2O8","mol_weight":"512.5590","exact_mass":"512.2159","inchikey":"JYHIHHYYXXKTTJ-VPIXAGKESA-N","smiles":"CO/N=C/C=C\\C(=O)N/C=C/CC1CC(=O)OC(C)/C=C/C(O)/C(C)=C\\CC2=C(C(=O)O1)C(O)=CC=C2","cluster_id":4276,"node_id":3153,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6-,14-12+,15-5+,18-11-,29-16+","m_plus_h":"513.2232","m_plus_na":"535.2051","origin_reference":{"doi":"10.1002/anie.201916005","pmid":32040255,"authors":"Ueoka R; Meoded RA; Gran-Scheuch A; Bhushan A; Fraaije MW; Piel J","title":"Genome Mining of Oxidation Modules in trans-Acyltransferase Polyketide Synthases Reveals a Culturable Source for Lobatamides.","journal":"Angewandte Chemie International Edition","year":2020,"volume":"59","issue":"20","pages":"7761-7765"},"origin_organism":{"id":8597,"type":"Bacterium","genus":"Gynuella","species":"sunshinyii","taxon":{"id":116,"name":"Gynuella","rank":"genus","taxon_db":"lpsn","external_id":"518683","ncbi_id":1445504,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":112,"name":"Oceanospirillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135619},{"id":115,"name":"Saccharospirillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":255527}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201916005","structure_smiles":"CO/N=C/C=C\\C(=O)N/C=C/CC1CC(=O)OC(C)/C=C/C(O)/C(C)=C\\CC2=C(C(=O)O1)C(O)=CC=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002046"},{"external_db_name":"npmrd","external_db_code":"NP0021003"},{"external_db_name":"npmrd","external_db_code":"NP0244729"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"CO\\N=C\\C=C/C(=O)N\\C=C\\CC1CC(=O)OC(C)\\C=C\\C(O)\\C(C)=C/CC2=C(C(O)=CC=C2)C(=O)O1","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=JYHIHHYYXXKTTJ-VPIXAGKESA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxime ethers","Oximes","Phenols","Phenylpropanoids and polyketides","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","N-acyl-amine","Benzenoid","Vinylogous acid","Carboxamide group","Carboxylic acid ester","Lactone","Oxime ether","Secondary alcohol","Secondary carboxylic acid amide","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Alcohol","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Organic oxide","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0001010","name":"Oxime ethers","chemont_id":"CHEMONTID:0001010","description":"Compounds containing the oxime ether functional group, with the general structure R1(R2)C=NOR3 ( R3 not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","oxime O-ether (CHEBI:36816)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","oxime (CHEBI:25750)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Zearalenones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}