{"id":27173,"npaid":"NPA027173","original_name":"Leptolyngbyalide C","mol_formula":"C56H98O12","mol_weight":"963.3880","exact_mass":"962.7058","inchikey":"VMYNYOMZAMEUNV-LGYCBILESA-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)=O","cluster_id":2213,"node_id":1760,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C56H98O12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)66-45(33-41(6)43(8)57)34-47(59)42(7)48(60)36-50(62)55(9,10)49(61)30-40(5)31-51(63)56(11)52-35-46(68-56)29-39(4)28-44(58)27-37(2)26-38(3)32-54(65)67-52/h31-32,37,39,42,44-52,58-63H,6,12-30,33-36H2,1-5,7-11H3/b38-32?,40-31+","m_plus_h":"963.7131","m_plus_na":"985.6950","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)=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020080"},{"external_db_name":"npmrd","external_db_code":"NP0195497"}],"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(C)=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=VMYNYOMZAMEUNV-LGYCBILESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","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","Enones","Ethers","Fatty Acyls","Fatty acid esters","Fatty alcohol esters","Fatty alcohols","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols","Tetrahydrofurans"],"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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.","substituents":["Long chain fatty alcohol","Fatty alcohol ester","Fatty acid ester","Alpha-branched alpha,beta-unsaturated-ketone","Monosaccharide","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated ketone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tetrahydrofuran","Enone","Acryloyl-group","Secondary alcohol","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Dialkyl ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"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/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboxylic ester (CHEBI:33308)","fatty acid ester (CHEBI:35748)","monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty alcohol (CHEBI:17135)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic heterocyclic compound (CHEBI:24532)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","aliphatic alcohol (CHEBI:2571)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acyls (FA)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty alcohols (FA05)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}