{"id":22538,"npaid":"NPA022538","original_name":"Niphimycin C","mol_formula":"C59H103N3O18","mol_weight":"1142.4760","exact_mass":"1141.7237","inchikey":"XUFXJNAQSHPBTO-IVEPKIRNSA-N","smiles":"C[C@H]1CC[C@@H]([C@H]([C@H](C[C@H]([C@H](/C=C/[C@H]([C@H](C(=O)O[C@@H]([C@H](/C=C/C=C/[C@H]([C@H]([C@@H](C[C@H](C[C@@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@H]1O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)C)[C@@H](C)C[C@@H](C)CCC/C=C/CCCNC(=NC)N)C)O)C)O)O)C)O","cluster_id":139,"node_id":132,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)29-43(78-54(74)32-53(72)73)27-42(63)28-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15+,20-16+,24-21+/t34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48+,49+,50-,51-,52+,55-,56+,59-/m0/s1","m_plus_h":"1142.7310","m_plus_na":"1164.7129","origin_reference":{"doi":"10.1021/acs.jnatprod.7b00859","pmid":29308897,"authors":"Hu, Yuanyuan; Wang, Mian; Wu, Chunyan; Tan, Yi; Li, Jiao; Hao, Xiaomeng; Duan, Yanbo; Guan, Yan; Shang, Xiaoya; Wang, Yiguang; Xiao, Chunling; Gan, Maoluo","title":"Identification and Proposed Relative and Absolute Configurations of Niphimycins C-E from the Marine-Derived Streptomyces sp. IMB7-145 by Genomic Analysis","journal":"Journal of Natural Products","year":2018,"volume":"81","issue":"1","pages":"178-187"},"origin_organism":{"id":7361,"type":"Bacterium","genus":"Streptomyces","species":"sp. IMB7-145","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.jnatprod.7b00859","structure_smiles":"C[C@H]1CC[C@@H]([C@H]([C@H](C[C@H]([C@H](/C=C/[C@H]([C@H](C(=O)O[C@@H]([C@H](/C=C/C=C/[C@H]([C@H]([C@@H](C[C@H](C[C@@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@H]1O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)C)[C@@H](C)C[C@@H](C)CCC/C=C/CCCNC(=NC)N)C)O)C)O)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001700"},{"external_db_name":"npmrd","external_db_code":"NP0017453"}],"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]\\C(CCCNC(=N)NC)=C(\\[H])CCC[C@]([H])(C)C[C@]([H])(C)[C@@]1([H])OC(=O)[C@]([H])(C)[C@]([H])(O)\\C([H])=C([H])\\[C@]([H])(C)[C@]([H])(O)C[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)CC[C@]([H])(C)[C@]([H])(O)C[C@]2(O)O[C@@]([H])(C[C@]([H])(O)[C@@]2([H])O)C[C@@]([H])(O)C[C@@]([H])(C[C@@]([H])(O)[C@]([H])(C)[C@]([H])(O)\\C([H])=C(/[H])\\C(\\[H])=C([H])\\[C@]1([H])C)OC(=O)CC(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=XUFXJNAQSHPBTO-IVEPKIRNSA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Guanidines","Hemiacetals","Hydrocarbon derivatives","Imines","Lactones","Macrolides and analogues","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Tricarboxylic acids and derivatives"],"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. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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":["carbonyl compound (CHEBI:36586)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","guanidines (CHEBI:24436)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}