{"id":22838,"npaid":"NPA022838","original_name":"Tryptorubin A","mol_formula":"C49H52N8O9","mol_weight":"897.0020","exact_mass":"896.3857","inchikey":"GKGJGIYXAKOIQL-ZPLYGQDCSA-N","smiles":"CCC(C)[C@H]1C(=O)N2[C@@H](C[C@]3([C@@H]2NC4=CC=CC=C43)C5=CC6=C(C=C5)N7C=C6C[C@@H](C(=O)N[C@@H](CC8=CC7=C(C=C8)O)C(=O)N1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)O","cluster_id":6995,"node_id":4817,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H52N8O9/c1-4-24(2)41-46(64)57-39(45(63)53-36(47(65)66)17-26-9-13-30(58)14-10-26)22-49(32-7-5-6-8-33(32)54-48(49)57)29-12-15-37-31(21-29)28-20-35(51-42(60)25(3)50)43(61)52-34(44(62)55-41)18-27-11-16-40(59)38(19-27)56(37)23-28/h5-16,19,21,23-25,34-36,39,41,48,54,58-59H,4,17-18,20,22,50H2,1-3H3,(H,51,60)(H,52,61)(H,53,63)(H,55,62)(H,65,66)/t24?,25-,34-,35-,36-,39-,41-,48+,49-/m0/s1","m_plus_h":"897.3930","m_plus_na":"919.3749","origin_reference":{"doi":"10.1021/jacs.7b06176","pmid":28853867,"authors":"Wyche, Thomas P.; Ruzzini, Antonio C.; Schwab, Laura; Currie, Cameron R.; Clardy, Jon","title":"Tryptorubin A: A Polycyclic Peptide from a Fungus-Derived Streptomycete","journal":"Journal of the American Chemical Society","year":2017,"volume":"139","issue":"37","pages":"12899-12902"},"origin_organism":{"id":7578,"type":"Bacterium","genus":"Streptomyces","species":"sp. CLI2509","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/jacs.7b06176","structure_smiles":"CCC(C)[C@H]1C(=O)N2[C@@H](C[C@]3([C@@H]2NC4=CC=CC=C43)C5=CC6=C(C=C5)N7C=C6C[C@@H](C(=O)N[C@@H](CC8=CC7=C(C=C8)O)C(=O)N1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016932"}],"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":"[H][C@@](C)(N)C(O)=N[C@@]1([H])CC2=CN3C4=C2C=C(C=C4)[C@]24C[C@]([H])(N(C(=O)[C@@]([H])(N=C(O)[C@]([H])(CC5=CC3=C(O)C=C5)N=C1O)C([H])(C)CC)[C@@]2([H])NC1=CC=CC=C41)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)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=GKGJGIYXAKOIQL-ZPLYGQDCSA-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":["1-hydroxy-2-unsubstituted benzenoids","3-alkylindoles","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolines","Lactams","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Pyrrolidines","Pyrroloindoles","Secondary alkylarylamines","Secondary amines","Tertiary carboxylic acid amides","Tyrosine and derivatives"],"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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