{"id":13472,"npaid":"NPA013472","original_name":"Borophycin","mol_formula":"C44H68BO14-","mol_weight":"831.8260","exact_mass":"831.4708","inchikey":"BGRNGNLBUCICNR-RJJDCBJOSA-N","smiles":"[B-]123O[C@]45O[C@H](C(C(=O)C[C@H](CC/C=C\\C[C@@H](OC(=O)C(O1)[C@]6(O2)O[C@H](C(C(=O)C[C@H](CC/C=C\\C[C@@H](OC(=O)C4O3)CC)O)(C)C)CC[C@H]6C)CC)O)(C)C)CC[C@H]5C","cluster_id":4931,"node_id":3541,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1","m_plus_h":"832.4781","m_plus_na":"854.4600","origin_reference":{"doi":"10.1021/jo00091a042","pmid":null,"authors":"Hemscheidt, Thomas; Puglisi, Melany P.; Larsen, Linda K.; Patterson, Gregory M. L.; Moore, Richard E.; Rios, Jorge L.; Clardy, Jon","title":"Structure and biosynthesis of borophycin, a new boeseken complex of boric acid from a marine strain of the blue-green alga Nostoc linckia","journal":"Journal of Organic Chemistry","year":1994,"volume":"59","issue":"12","pages":"3467-3471"},"origin_organism":{"id":4645,"type":"Bacterium","genus":"Nostoc","species":"linckia","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo00091a042","structure_smiles":"[B-]123O[C@]45O[C@H](C(C(=O)C[C@H](CC/C=C\\C[C@@H](OC(=O)C(O1)[C@]6(O2)O[C@H](C(C(=O)C[C@H](CC/C=C\\C[C@@H](OC(=O)C4O3)CC)O)(C)C)CC[C@H]6C)CC)O)(C)C)CC[C@H]5C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC[C@H]1C\\C=C/CC[C@H](O)CC(=O)C(C)(C)[C@@H]2CC[C@@H](C)[C@@]3(O[B-]45OC(C(=O)O1)[C@]1(O4)O[C@@H](CC[C@H]1C)C(C)(C)C(=O)C[C@@H](O)CC\\C=C/C[C@H](CC)OC(=O)C3O5)O2","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=BGRNGNLBUCICNR-RJJDCBJOSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dicarboxylic acids and derivatives","Dioxaborolanes","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Organic acids and derivatives","Organic anions","Organic compounds","Organic metal salts","Organic metalloid salts","Organic oxides","Organic oxoanionic compounds","Organic oxygen compounds","Organic salts","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","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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