{"id":19950,"npaid":"NPA019950","original_name":"Hyafurone A2","mol_formula":"C32H44O6","mol_weight":"524.6980","exact_mass":"524.3138","inchikey":"NMMBWYBMSULADK-KZJHSZOWSA-N","smiles":"CC1=C(OC(C1=O)(C)O)CC(CC(/C=C/C=C/C(=C/C=C/C(C)C(C(C)CCC2=CC=CC=C2)O)/C)O)O","cluster_id":130,"node_id":124,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H44O6/c1-22(13-11-14-23(2)30(35)24(3)18-19-26-15-7-6-8-16-26)12-9-10-17-27(33)20-28(34)21-29-25(4)31(36)32(5,37)38-29/h6-17,23-24,27-28,30,33-35,37H,18-21H2,1-5H3/b12-9+,14-11+,17-10+,22-13+","m_plus_h":"525.3211","m_plus_na":"547.3030","origin_reference":{"doi":"10.1021/np500145f","pmid":24848583,"authors":"Okanya, Patrick W.; Mohr, Kathrin I.; Gerth, Klaus; Kessler, Wolfgang; Jansen, Rolf; Stadler, Marc; Müller, Rolf","title":"Hyafurones, hyapyrrolines, and hyapyrones: Polyketides from Hyalangium minutum","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"6","pages":"1420-1429"},"origin_organism":{"id":146,"type":"Bacterium","genus":"Hyalangium","species":"minutum strain NOCB-2T","taxon":{"id":174,"name":"Hyalangium","rank":"genus","taxon_db":"lpsn","external_id":"515814","ncbi_id":224455,"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":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500145f","structure_smiles":"CC1=C(OC(C1=O)(C)O)CC(CC(/C=C/C=C/C(=C/C=C/C(C)C(C(C)CCC2=CC=CC=C2)O)/C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012844"}],"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":"CC(CCC1=CC=CC=C1)C(O)C(C)\\C=C\\C=C(/C)\\C=C\\C=C\\C(O)CC(O)CC1=C(C)C(=O)C(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=NMMBWYBMSULADK-KZJHSZOWSA-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":["Acyloins","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Dihydrofurans","Ethers","Fatty Acyls","Fatty alcohols","Furanones","Hemiacetals","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Secondary alcohols","Vinylogous esters"],"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. 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Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxolanes (CHEBI:26912)","benzenes (CHEBI:22712)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty alcohol (CHEBI:17135)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","organic acid (CHEBI:64709)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","lipid (CHEBI:18059)","aliphatic alcohol (CHEBI:2571)","furans (CHEBI:24129)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}