{"id":20035,"npaid":"NPA020035","original_name":"Tundrenone","mol_formula":"C22H28O8","mol_weight":"420.4580","exact_mass":"420.1784","inchikey":"QEUHGZGGGPRQOJ-BKXHWDAOSA-N","smiles":"CCCCCC(=O)C(C(=C)COC(=O)C(=C)O[C@@H]1[C@@H]2CC(=O)C(=C2C=C[C@H]1O)O)O","cluster_id":6379,"node_id":4416,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H28O8/c1-4-5-6-7-16(23)19(26)12(2)11-29-22(28)13(3)30-21-15-10-18(25)20(27)14(15)8-9-17(21)24/h8-9,15,17,19,21,24,26-27H,2-7,10-11H2,1H3/t15-,17-,19?,21-/m1/s1","m_plus_h":"421.1857","m_plus_na":"443.1676","origin_reference":{"doi":"10.1021/jacs.7b12240","pmid":29361220,"authors":"Puri AW; Mevers E; Ramadhar TR; Petras D; Liu D; Piel J; Dorrestein PC; Greenberg EP; Lidstrom ME; Clardy J","title":"Tundrenone: An Atypical Secondary Metabolite from Bacteria with Highly Restricted Primary Metabolism.","journal":"Journal of the American Chemical Society","year":2018,"volume":"140","issue":"6","pages":"2002-2006"},"origin_organism":{"id":5613,"type":"Bacterium","genus":"Methylobacter","species":"tundripaludum","taxon":{"id":161,"name":"Methylobacter","rank":"genus","taxon_db":"lpsn","external_id":"516059","ncbi_id":429,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":159,"name":"Methylococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135618},{"id":160,"name":"Methylococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":403}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jacs.7b12240","structure_smiles":"CCCCCC(=O)C(C(=C)COC(=O)C(=C)O[C@@H]1[C@@H]2CC(=O)C(=C2C=C[C@H]1O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001480"},{"external_db_name":"npmrd","external_db_code":"NP0017509"}],"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":"[H]C(O)(C(=C)COC(=O)C(=C)O[C@]1([H])[C@]2([H])CC(=O)C(O)=C2C=C[C@@]1([H])O)C(=O)CCCCC","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=QEUHGZGGGPRQOJ-BKXHWDAOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},"ancestors":["Acyloins","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Alpha-hydroxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Enoate esters","Enols","Fatty Acyls","Fatty alcohol esters","Fatty alcohols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.","substituents":["Fatty alcohol ester","Fatty alcohol","Monosaccharide","Acyloin","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Alpha-hydroxy ketone","Cyclic ketone","Secondary alcohol","Ketone","Carboxylic acid ester","Monocarboxylic acid or derivatives","Enol","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"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/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/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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aliphatic alcohol (CHEBI:2571)","monosaccharide (CHEBI:35381)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","carbonyl compound (CHEBI:36586)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carboxylic ester (CHEBI:33308)","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)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}