{"id":27171,"npaid":"NPA027171","original_name":"Leptolyngbyalide A","mol_formula":"C57H99BrO12","mol_weight":"1056.3110","exact_mass":"1054.6320","inchikey":"MWWOEWNPMXIBPQ-FOGJETPCSA-N","smiles":"C=C(CC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C/C(C)=C/C(O)C1(C)OC2CC(C)CC(O)CC(C)CC(C)=CC(=O)OC1C2)OC(=O)CCCCCCCCCCCCCCC)/C(=C\\Br)OC","cluster_id":2213,"node_id":1760,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C57H99BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-54(65)68-45(33-42(6)49(37-58)67-11)34-47(60)43(7)48(61)36-51(63)56(8,9)50(62)30-41(5)31-52(64)57(10)53-35-46(70-57)29-40(4)28-44(59)27-38(2)26-39(3)32-55(66)69-53/h31-32,37-38,40,43-48,50-53,59-64H,6,12-30,33-36H2,1-5,7-11H3/b39-32?,41-31+,49-37+","m_plus_h":"1055.6393","m_plus_na":"1077.6212","origin_reference":{"doi":"10.1038/s41589-019-0313-7","pmid":31308532,"authors":"Helfrich, Eric J. N.; Ueoka, Reiko; Dolev, Alon; Rust, Michael; Meoded, Roy A.; Bhushan, Agneya; Califano, Gianmaria; Costa, Rodrigo; Gugger, Muriel; Steinbeck, Christoph; Moreno, Pablo; Piel, Jörn","title":"Automated structure prediction of trans-acyltransferase polyketide synthase products","journal":"Nature Chemical Biology","year":2019,"volume":"15","issue":"8","pages":"813-821"},"origin_organism":{"id":9657,"type":"Bacterium","genus":"Leptolyngbya","species":"sp. PCC 7375","taxon":{"id":459,"name":"Leptolyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":47251,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":449,"name":"Synechococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1890424},{"id":458,"name":"Leptolyngbyaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890438}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41589-019-0313-7","structure_smiles":"C=C(CC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C/C(C)=C/C(O)C1(C)OC2CC(C)CC(O)CC(C)CC(C)=CC(=O)OC1C2)OC(=O)CCCCCCCCCCCCCCC)/C(=C\\Br)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020078"},{"external_db_name":"npmrd","external_db_code":"NP0178984"}],"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":"CCCCCCCCCCCCCCCC(=O)OC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C\\C(C)=C\\C(O)C1(C)OC2CC1OC(=O)C=C(C)CC(C)CC(O)CC(C)C2)CC(=C)C(\\OC)=C/Br","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=MWWOEWNPMXIBPQ-FOGJETPCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Bromoalkenes","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Haloalkenes","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols","Tetrahydrofurans","Vinyl bromides","Vinyl halides"],"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 acid esters. These are carboxylic ester derivatives of a fatty acid.","substituents":["Fatty acid ester","Monosaccharide","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tetrahydrofuran","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Bromoalkene","Haloalkene","Organoheterocyclic compound","Vinyl halide","Vinyl bromide","Polyol","Ether","Dialkyl ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organobromide","Organohalogen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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/C0002864","name":"Vinyl bromides","chemont_id":"CHEMONTID:0002864","description":"Vinyl halides in which a bromine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003904","name":"Bromoalkenes","chemont_id":"CHEMONTID:0003904","description":"Compounds derived from an alkene by replacing a hydrogen atom with a bromine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine 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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","organobromine compound (CHEBI:37141)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","bromoalkene (CHEBI:51328)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty acid ester (CHEBI:35748)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}