{"id":24757,"npaid":"NPA024757","original_name":"JBIR-73","mol_formula":"C28H41N4O5S+","mol_weight":"545.7260","exact_mass":"545.2792","inchikey":"YOBJSABMZUGORZ-IGSWUVHTSA-O","smiles":"CC(=C(C)CC[C@]1(C(CC2=C(N1)C=CC(=C2)C(=O)O)SC3=NC=C(N3)CC(C(=O)O)[N+](C)(C)C)COC)C","cluster_id":7550,"node_id":5164,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H40N4O5S/c1-17(2)18(3)10-11-28(16-37-7)24(13-20-12-19(25(33)34)8-9-22(20)31-28)38-27-29-15-21(30-27)14-23(26(35)36)32(4,5)6/h8-9,12,15,23-24,31H,10-11,13-14,16H2,1-7H3,(H2-,29,30,33,34,35,36)/p+1/t23?,24?,28-/m1/s1","m_plus_h":"546.2865","m_plus_na":"568.2684","origin_reference":{"doi":"10.1038/ja.2010.169","pmid":21224859,"authors":"Motohashi K; Nagai A; Takagi M; Shin-ya K","title":"Two novel benzastatin derivatives, JBIR-67 and JBIR-73, isolated from Streptomyces sp. RI18.","journal":"Journal of Antibiotics","year":2011,"volume":"64","issue":"3","pages":"281-283"},"origin_organism":{"id":5201,"type":"Bacterium","genus":"Streptomyces","species":"sp. RI18","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":"10.1038/ja.2010.169","structure_smiles":"CC(=C(C)CC[C@]1(C(CC2=C(N1)C=CC(=C2)C(=O)O)SC3=NC=C(N3)CC(C(=O)O)[N+](C)(C)C)COC)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009704"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"COC[C@@]1(CCC(C)=C(C)C)NC2=C(CC1SC1=NC=C(CC(C(O)=O)[N+](C)(C)C)N1)C=C(C=C2)C(O)=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=YOBJSABMZUGORZ-IGSWUVHTSA-O","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alkylarylthioethers","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Aryl thioethers","Azacyclic compounds","Azoles","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Hydroquinolines","Imidazoles","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic cations","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic salts","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Quaternary ammonium salts","Quinoline carboxylic acids","Quinolines and derivatives","Secondary alkylarylamines","Secondary amines","Sulfenyl compounds","Tetraalkylammonium salts","Thioethers"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as histidine and derivatives. 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organyl)."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each 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