{"id":19774,"npaid":"NPA019774","original_name":"Thiocoraline","mol_formula":"C48H56N10O12S6","mol_weight":"1157.4360","exact_mass":"1156.2403","inchikey":"UPGGKUQISSWRJJ-ZRBWWFCKSA-N","smiles":"CSC[C@H]1C(=O)SC[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)CSC(=O)[C@H](CSC)N(C)C2=O","cluster_id":913,"node_id":790,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m1/s1","m_plus_h":"1157.2476","m_plus_na":"1179.2295","origin_reference":{"doi":"10.7164/antibiotics.50.734","pmid":9360617,"authors":"Romero, Francisco; Espliego, Fernando; Baz, Julia Perez; De Quesada, Teresa Garcida; Gravalos, Dolores; De La Calle, Fernando; Fernandez-Puentes, Jose Luis","title":"Thiocoraline, a new depsipeptide with antitumor activity produced by a marine micromonospora. I. Taxonomy, fermentation, isolation, and biological activities","journal":"Journal of Antibiotics","year":1997,"volume":"50","issue":"9","pages":"734-737"},"origin_organism":{"id":5580,"type":"Bacterium","genus":"Micromonospora","species":"l-13-ACM2-092","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/ja003602r","structure_smiles":"CSC[C@H]1C(=O)SC[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)CSC(=O)[C@H](CSC)N(C)C2=O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.50.734","structure_smiles":"CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ja003602r","structure_smiles":"CSC[C@H]1C(=O)SC[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)CSC(=O)[C@H](CSC)N(C)C2=O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000445"},{"external_db_name":"npmrd","external_db_code":"NP0023545"}],"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":"CSCC1N(C)C(=O)C2CSSCC(N(C)C(=O)CNC(=O)C(CSC1=O)NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)NCC(=O)N2C","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=UPGGKUQISSWRJJ-UHFFFAOYSA-N","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":["2-heteroaryl carboxamides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carbothioic S-lactones","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyridines","Hydroxyquinolines","Lactams","Macrolactams","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenylpropanoids and polyketides","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Quinoline carboxamides","Quinolines and derivatives","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiocarboxylic acids and derivatives","Thioesters","Thioethers","Vinylogous acids"],"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 oligopeptides. 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