{"id":25672,"npaid":"NPA025672","original_name":"Vatiamide C","mol_formula":"C31H46ClNO7","mol_weight":"580.1620","exact_mass":"579.2963","inchikey":"UOAUHJWVKNXERD-XPKNVKJBSA-N","smiles":"C#CCCCC(=CCl)CC[C@@H](C)C=CCCC(=O)NCC1(O)OC(CC2CC(OC)=CC(=O)O2)CC(OC)C1C","cluster_id":7763,"node_id":5291,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H46ClNO7/c1-6-7-8-12-24(20-32)15-14-22(2)11-9-10-13-29(34)33-21-31(36)23(3)28(38-5)18-27(40-31)17-26-16-25(37-4)19-30(35)39-26/h1,9,11,19-20,22-23,26-28,36H,7-8,10,12-18,21H2,2-5H3,(H,33,34)/t22-,23?,26?,27?,28?,31?/m0/s1","m_plus_h":"580.3036","m_plus_na":"602.2855","origin_reference":{"doi":"10.1002/anie.201902571","pmid":31071229,"authors":"Moss, Nathan A.; Seiler, Grant; Leão, Tiago F.; Castro-Falcón, Gabriel; Gerwick, Lena; Hughes, Chambers C.; Gerwick, William H.","title":"Nature's Combinatorial Biosynthesis Produces Vatiamides A–F","journal":"Angewandte Chemie International Edition","year":2019,"volume":"58","issue":"27","pages":"9027-9031"},"origin_organism":{"id":9386,"type":"Bacterium","genus":"Moorea","species":"producens ASI6Jul14-2","taxon":{"id":479,"name":"Moorea","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1155738,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201902571","structure_smiles":"C#CCCCC(=CCl)CC[C@@H](C)C=CCCC(=O)NCC1(O)OC(CC2CC(OC)=CC(=O)O2)CC(OC)C1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002296"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005436460%Vatiamide C%3"},{"external_db_name":"npmrd","external_db_code":"NP0019721"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"COC1CC(CC2CC(OC)=CC(=O)O2)OC(O)(CN=C(O)CCC=C[C@H](C)CCC(CCCC#C)=CCl)C1C","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=UOAUHJWVKNXERD-XPKNVKJBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Acetylides","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Dialkyl ethers","Dihydropyranones","Enoate esters","Ethers","Haloalkenes","Hemiacetals","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Propargyl-type 1,3-dipolar organic compounds","Pyranones and derivatives","Pyrans","Vinyl chlorides","Vinyl halides","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as dihydropyranones. 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E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","organochlorine compound (CHEBI:36683)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","chloroalkene (CHEBI:36387)","carboximidic acid (CHEBI:48378)","acetylide (CHEBI:73478)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}