{"id":5387,"npaid":"NPA005387","original_name":"Nodularin","mol_formula":"C41H60N8O10","mol_weight":"824.9770","exact_mass":"824.4432","inchikey":"IXBQSRWSVIBXNC-HSKGSTCASA-N","smiles":"C/C=C\\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O","cluster_id":50,"node_id":46,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1","m_plus_h":"825.4505","m_plus_na":"847.4324","origin_reference":{"doi":"10.1021/ja00233a049","pmid":null,"authors":"Rinehart, Kenneth L; Harada, Kenichi; Namikoshi, Michio; Chen, Choryu; Harvis, Carl A; Munro, Murray HG; Blunt, John W; Mulligan, Paul E; Beasley, Val R; others","title":"Nodularin, microcystin, and the configuration of Adda","journal":"Journal of the American Chemical Society","year":1988,"volume":"110","issue":"25","pages":"8557-8558"},"origin_organism":{"id":1387,"type":"Bacterium","genus":"Nodularia","species":"spumigena","taxon":{"id":423,"name":"Nodularia","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":159191,"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":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00233a049","structure_smiles":"C/C=C\\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000396"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566458%3%MoNA:745166&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566543%3%MoNA:748328&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566646%3%MoNA:746983&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566764%3%MoNA:748135&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566784%3%MoNA:746314&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566830%3%MoNA:747748&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000566944%3%MoNA:763288&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000567007%3%MoNA:746193&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000567023%3%MoNA:746847&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000567153%3%MoNA:745166&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000567989%3%MoNA:776487&(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000574126%3%MoNA:746314&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000574381%3%MoNA:776487&Nodularin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001776%Nodularin%1!CCMSLIB00000001777%Nodularin%1!CCMSLIB00000001778%Nodularin%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731645%Massbank:EQ325203 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Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734232%Massbank:EQ325206 Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734540%Massbank:EQ325252 Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735052%Massbank:EQ325253 Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735299%Massbank:EQ325254 Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735886%Massbank:EQ325205 Nodularin|(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,1%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005736730%Massbank:EQ325204 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:80043","annotations":["ether"]},{"source":"KEGG","source_id":"C15713","annotations":["Peptides"]}],"predicted_chebi_terms":["peptide (CHEBI:16670)","azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenes (CHEBI:22712)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","guanidines (CHEBI:24436)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","dipolar compound (CHEBI:51151)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Microcystins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}