{"id":27175,"npaid":"NPA027175","original_name":"Cuniculene 6B","mol_formula":"C32H52N2O7S","mol_weight":"608.8420","exact_mass":"608.3495","inchikey":"GHQBYAGYCOKTAX-GNDASISDSA-N","smiles":"C=C(/C=C/C(C)C(O)CC(O)CC(=C)CC)C/C=C/C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","cluster_id":8223,"node_id":5587,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H52N2O7S/c1-8-22(2)18-26(36)20-27(37)25(5)13-12-23(3)10-9-11-24(4)19-29(39)42-17-16-33-28(38)14-15-34-31(41)30(40)32(6,7)21-35/h9,11-13,25-27,30,35-37,40H,2-4,8,10,14-21H2,1,5-7H3,(H,33,38)(H,34,41)/b11-9+,13-12+","m_plus_h":"609.3568","m_plus_na":"631.3387","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":9658,"type":"Bacterium","genus":"Aquimarina","species":"sp. Aq78","taxon":{"id":1812,"name":"Aquimarina","rank":"genus","taxon_db":"lpsn","external_id":"515669","ncbi_id":290174,"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":335,"name":"Flavobacteriia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":117743},{"id":336,"name":"Flavobacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":200644},{"id":337,"name":"Flavobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49546}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41589-019-0313-7","structure_smiles":"C=C(/C=C/C(C)C(O)CC(O)CC(=C)CC)C/C=C/C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020077"}],"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":"CCC(=C)CC(O)CC(O)C(C)\\C=C\\C(=C)C\\C=C\\C(=C)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)CO","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=GHQBYAGYCOKTAX-GNDASISDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003327","name":"Fatty acyl thioesters","chemont_id":"CHEMONTID:0003327","description":"Thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carbothioic S-esters","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acyl thioesters","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Sulfenyl compounds","Thiocarboxylic acids and derivatives","Thioesters"],"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 acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.","substituents":["Fatty acyl thioester","Carbothioic s-ester","Thiocarboxylic acid ester","Secondary alcohol","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Thiocarboxylic acid or derivatives","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003327","name":"Fatty acyl thioesters","chemont_id":"CHEMONTID:0003327","description":"Thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001200","name":"Thioesters","chemont_id":"CHEMONTID:0001200","description":"Organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S)."},{"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/C0003872","name":"Carbothioic S-esters","chemont_id":"CHEMONTID:0003872","description":"Ester derivatives of carbothioic S-acids, with the general structure RSC(=O)R' where R = organyl group and R' = H or organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["thiocarboxylic ester (CHEBI:26959)","secondary alcohol (CHEBI:35681)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","organooxygen compound (CHEBI:36963)","carboximidic acid (CHEBI:48378)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","thioester (CHEBI:51277)","chemical entity (CHEBI:24431)","thiocarboxylic acid (CHEBI:33307)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}