{"id":33207,"npaid":"NPA033207","original_name":"Shuangdaolide D","mol_formula":"C33H46O8","mol_weight":"570.7230","exact_mass":"570.3193","inchikey":"AWWKIFFQGNPUFN-MICTUHIMSA-N","smiles":"C/C=C/C(=O)CC[C@@H](C)[C@H]1OC(=O)C/C=C(\\C)[C@H](O)/C=C(\\C)C=C[C@H]2C(C)=C(O)C(=O)[C@@H]2/C=C\\[C@H](O)C[C@H](O)[C@@H]1C","cluster_id":6745,"node_id":4673,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H46O8/c1-7-8-24(34)12-10-21(4)33-23(6)29(37)18-25(35)13-15-27-26(22(5)31(39)32(27)40)14-9-19(2)17-28(36)20(3)11-16-30(38)41-33/h7-9,11,13-15,17,21,23,25-29,33,35-37,39H,10,12,16,18H2,1-6H3/b8-7+,14-9?,15-13-,19-17+,20-11+/t21-,23+,25+,26+,27-,28-,29+,33-/m1/s1","m_plus_h":"571.3266","m_plus_na":"593.3085","origin_reference":{"doi":"10.1021/acs.orglett.1c02589","pmid":34388000,"authors":"Liu, Yang; Zhou, Haibo; Shen, Qiyao; Dai, Guangzhi; Yan, Fu; Li, Xiaoju; Ren, Xiangmei; Sun, Qin; Tang, Ya-Jie; Zhang, Youming; Bian, Xiaoying","title":"Discovery of Polycyclic Macrolide Shuangdaolides by Heterologous Expression of a Cryptic trans-AT PKS Gene Cluster","journal":"Organic Letters","year":2021,"volume":"23","issue":"17","pages":"6967-6971"},"origin_organism":{"id":10736,"type":"Bacterium","genus":"Streptomyces","species":"sp. B59","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.1c02589","structure_smiles":"C/C=C/C(=O)CC[C@@H](C)[C@H]1OC(=O)C/C=C(\\C)[C@H](O)/C=C(\\C)C=C[C@H]2C(C)=C(O)C(=O)[C@@H]2/C=C\\[C@H](O)C[C@H](O)[C@@H]1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002385"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"C\\C=C\\C(=O)CC[C@@H](C)[C@H]1OC(=O)C\\C=C(C)\\[C@H](O)\\C=C(C)\\C=C[C@@H]2[C@@H](\\C=C/[C@H](O)C[C@H](O)[C@@H]1C)C(=O)C(O)=C2C","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=AWWKIFFQGNPUFN-MICTUHIMSA-N","subclass":null,"ancestors":["Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Alpha-hydroxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enones","Fatty Acyls","Fatty acid esters","Fatty alcohol esters","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Polyols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Fatty alcohol ester","Fatty acid ester","Fatty acyl","Alpha-branched alpha,beta-unsaturated-ketone","Alpha,beta-unsaturated ketone","Enone","Alpha-hydroxy ketone","Acryloyl-group","Secondary alcohol","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"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/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/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/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/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/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/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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}