{"id":16469,"npaid":"NPA016469","original_name":"Dawenol","mol_formula":"C28H42O3","mol_weight":"426.6410","exact_mass":"426.3134","inchikey":"NJOUGKMJLWWKLH-XLWWUSDISA-N","smiles":"C/C=C\\C(=C\\C=C\\C(=C\\C=C\\C(=C\\C(C)/C=C(\\C)/C(C(C)C(C)OC(=O)C)O)\\C)\\C)\\C","cluster_id":5623,"node_id":3982,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O3/c1-10-13-20(2)14-11-15-21(3)16-12-17-22(4)18-23(5)19-24(6)28(30)25(7)26(8)31-27(9)29/h10-19,23,25-26,28,30H,1-9H3/b13-10-,15-11+,17-12+,20-14+,21-16+,22-18+,24-19+","m_plus_h":"427.3207","m_plus_na":"449.3026","origin_reference":{"doi":"10.1515/znb-2003-1015","pmid":null,"authors":"Söker, Udo; Kunze, Brigitte; Reichenbach, Hans; Höfle, Gerhard","title":"Dawenol, a New Polyene Metabolite from the Myxobacterium","journal":"Zeitschrift fur Naturforschung B: Journal of Chemical Sciences","year":2003,"volume":"58","issue":"10","pages":"1024-1026"},"origin_organism":{"id":5128,"type":"Bacterium","genus":"Stigmatella","species":"aurantiaca DW4/3-1","taxon":{"id":176,"name":"Stigmatella","rank":"genus","taxon_db":"lpsn","external_id":"516680","ncbi_id":40,"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":"10.1515/znb-2003-1015","structure_smiles":"C/C=C\\C(=C\\C=C\\C(=C\\C=C\\C(=C\\C(C)/C=C(\\C)/C(C(C)C(C)OC(=O)C)O)\\C)\\C)\\C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000044"},{"external_db_name":"npmrd","external_db_code":"NP0272651"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"C\\C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C(C)\\C=C(/C)C(O)C(C)C(C)OC(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=NJOUGKMJLWWKLH-XLWWUSDISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Acyclic diterpenoids","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diterpenoids","Fatty Acyls","Fatty alcohol esters","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Long-chain fatty alcohols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols"],"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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.","substituents":["Acyclic diterpenoid","Long chain fatty alcohol","Fatty alcohol ester","Fatty alcohol","Fatty acyl","Carboxylic acid ester","Secondary alcohol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001357","name":"Acyclic diterpenoids","chemont_id":"CHEMONTID:0001357","description":"Diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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."},{"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":["long-chain fatty alcohol (CHEBI:17135)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)","Acyclic diterpenoids (PR010401)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}