{"id":19832,"npaid":"NPA019832","original_name":"Thioholgamide A","mol_formula":"C56H85N14O10S6+","mol_weight":"1306.7860","exact_mass":"1305.4892","inchikey":"FRMXVRMEEBFTBC-UHFFFAOYSA-O","smiles":"CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC=CS1)C(C2=C[N+](=CN2C)C)O)CC3=CC=CC=C3)C)C(C)C)NC(=O)C(C)NC(=S)C(C)NC(=S)C(C)NC(=O)C(C)NC(=S)C(CCSC)NC(=S)C(C(C)C)NC(=O)C(=O)C","cluster_id":4848,"node_id":3270,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C56H84N14O10S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-23-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(82)33(9)62-53(81)32(8)59-45(73)30(6)61-55(83)37(20-22-85-14)64-56(84)41(28(3)4)66-48(76)34(10)71/h15-19,21,23,25-33,35,37-38,40-44,72H,20,22,24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84)/p+1","m_plus_h":"1306.4965","m_plus_na":"1328.4784","origin_reference":{"doi":"10.1021/acschembio.7b00676","pmid":28981254,"authors":"Kjaerulff L; Sikandar A; Zaburannyi N; Adam S; Herrmann J; Koehnke J; Müller R","title":"Thioholgamides: Thioamide-Containing Cytotoxic RiPP Natural Products","journal":"ACS Chemical Biology","year":2017,"volume":"12","issue":"11","pages":"2837-2841"},"origin_organism":{"id":4588,"type":"Bacterium","genus":"Streptomyces","species":"malaysiense strain DSM100712","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/acschembio.7b00676","structure_smiles":"CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC=CS1)C(C2=C[N+](=CN2C)C)O)CC3=CC=CC=C3)C)C(C)C)NC(=O)C(C)NC(=S)C(C)NC(=S)C(C)NC(=O)C(C)NC(=S)C(CCSC)NC(=S)C(C(C)C)NC(=O)C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001802"},{"external_db_name":"npmrd","external_db_code":"NP0017043"}],"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":"CSCCC(N=C(S)C(N=C(O)C(C)=O)C(C)C)C(S)=NC(C)C(O)=NC(C)C(S)=NC(C)C(S)=NC(C)C(O)=NC1C(C)SC=CN=C(O)C(N=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N=C(O)C(N=C1O)C(C)C)C(O)C1=C[N+](C)=CN1C","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=FRMXVRMEEBFTBC-UHFFFAOYSA-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":["Alcohols and polyols","Alkylthiols","Alpha-hydroxy ketones","Amino acids, peptides, and analogues","Aromatic alcohols","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Dialkylthioethers","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidothioic acids and derivatives","Ketones","N-substituted imidazoles","Organic acids and derivatives","Organic cations","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Polyols","Secondary alcohols","Substituted imidazoles","Sulfenyl compounds","Thioenol ethers","Thioethers","Thiols"],"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 cyclic peptides. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003609","name":"Organic cations","chemont_id":"CHEMONTID:0003609","description":"Organic compounds with a positive electric charge."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["imidazoles (CHEBI:24780)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","carboximidic acid (CHEBI:48378)","ketone (CHEBI:17087)","organic sulfide (CHEBI:16385)","secondary alcohol (CHEBI:35681)","organosulfur compound (CHEBI:33261)","polyol (CHEBI:26191)","organonitrogen compound (CHEBI:35352)","aliphatic sulfide (CHEBI:22327)","organonitrogen heterocyclic compound (CHEBI:38101)","alkanethiol (CHEBI:47908)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","organic cation (CHEBI:25697)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","thiol (CHEBI:29256)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}