{"id":22542,"npaid":"NPA022542","original_name":"Bastimolide B","mol_formula":"C44H84O11","mol_weight":"789.1450","exact_mass":"788.6014","inchikey":"SBOIIYFHQBOEPC-IFYMMUEESA-N","smiles":"C/C/1=C/C(=O)O[C@@H](C[C@H](C[C@@H](CCC[C@H](CCC[C@H](C[C@H](CCCCC1)O)O)O)O)O)CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@@H](C(C)(C)C)O)O)O)O","cluster_id":6938,"node_id":2882,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1","m_plus_h":"789.6087","m_plus_na":"811.5906","origin_reference":{"doi":"10.1021/acs.jnatprod.7b00917","pmid":29327931,"authors":"Shao, Chang-Lun; Mou, Xiao-Feng; Cao, Fei; Spadafora, Carmenza; Glukhov, Evgenia; Gerwick, Lena; Wang, Chang-Yun; Gerwick, William H.","title":"Bastimolide B, an Antimalarial 24-Membered Marine Macrolide Possessing a tert-Butyl Group","journal":"Journal of Natural Products","year":2018,"volume":"81","issue":"1","pages":"211-215"},"origin_organism":{"id":7365,"type":"Bacterium","genus":"Okeania","species":"hirsute","taxon":{"id":480,"name":"Okeania","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1458928,"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":"10.1021/acs.jnatprod.7b00917","structure_smiles":"C/C/1=C/C(=O)O[C@@H](C[C@H](C[C@@H](CCC[C@H](CCC[C@H](C[C@H](CCCCC1)O)O)O)O)O)CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@@H](C(C)(C)C)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001762%Bastimolide B%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001763%Bastimolide B%1"},{"external_db_name":"npmrd","external_db_code":"NP0017463"}],"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":"[H]\\C1=C(C)\\CCCCC[C@]([H])(O)C[C@]([H])(O)CCC[C@]([H])(O)CCC[C@@]([H])(O)C[C@]([H])(O)C[C@@]([H])(CCC[C@@]([H])(O)CCC[C@@]([H])(O)CCC[C@@]([H])(O)CCC[C@]([H])(O)C(C)(C)C)OC1=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=SBOIIYFHQBOEPC-IFYMMUEESA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Long-chain fatty alcohols","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). 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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":["long-chain fatty alcohol (CHEBI:17135)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Lactones"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty esters"]}}