{"id":27167,"npaid":"NPA027167","original_name":"Keratinimicin D","mol_formula":"C84H89Cl2N7O34","mol_weight":"1811.5570","exact_mass":"1809.4827","inchikey":"IRTHRFHLWVUXGK-ZVTCYLODSA-N","smiles":"CO[C@@H]1[C@@H](N)C[C@H](O[C@@H]2C3=CC(Cl)=C(C=C3)OC3=CC4=CC(=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC(C)[C@H](O)[C@@H](O)[C@H]3O)OC3=CC=C(C=C3)[C@@H](O)[C@@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)C2=C(C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)=CC(O)=C2)C2=C(O)C=CC3=C2)O[C@H]1C","cluster_id":1788,"node_id":1182,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C84H89Cl2N7O34/c1-30-61(99)66(104)69(107)82(119-30)127-74-68(106)65(103)53(29-95)124-84(74)126-73-50-23-37-24-51(73)121-48-18-13-36(22-43(48)86)72(125-54-27-44(87)71(117-3)31(2)118-54)60-79(113)91-58(81(115)116)41-25-38(96)26-49(122-83-70(108)67(105)64(102)52(28-94)123-83)55(41)40-20-34(11-16-46(40)97)56(76(110)93-60)90-77(111)57(37)89-75(109)45(19-32-7-5-4-6-8-32)88-78(112)59(62(100)33-9-14-39(120-50)15-10-33)92-80(114)63(101)35-12-17-47(98)42(85)21-35/h4-18,20-26,30-31,44-45,52-54,56-62,64-72,74,82-84,94-100,102-108H,19,27-29,87H2,1-3H3,(H,88,112)(H,89,109)(H,90,111)(H,91,113)(H,92,114)(H,93,110)(H,115,116)/t30?,31-,44-,45-,52+,53+,54-,56+,57+,58-,59+,60-,61-,62+,64+,65+,66+,67-,68-,69+,70-,71-,72+,74+,82-,83-,84-/m0/s1","m_plus_h":"1810.4900","m_plus_na":"1832.4719","origin_reference":{"doi":"10.1038/s41589-018-0193-2","pmid":30617293,"authors":"Xu, Fei; Wu, Yihan; Zhang, Chen; Davis, Katherine M.; Moon, Kyuho; Bushin, Leah B.; Seyedsayamdost, Mohammad R.","title":"A genetics-free method for high-throughput discovery of cryptic microbial metabolites","journal":"Nature Chemical Biology","year":2019,"volume":"15","issue":"2","pages":"161-168"},"origin_organism":{"id":9654,"type":"Bacterium","genus":"Amycolatopsis","species":"keratiniphila NRRL B24117","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41589-018-0193-2","structure_smiles":"CO[C@@H]1[C@@H](N)C[C@H](O[C@@H]2C3=CC(Cl)=C(C=C3)OC3=CC4=CC(=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC(C)[C@H](O)[C@@H](O)[C@H]3O)OC3=CC=C(C=C3)[C@@H](O)[C@@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)C2=C(C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)=CC(O)=C2)C2=C(O)C=CC3=C2)O[C@H]1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019082"}],"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":"CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2[C@@H]3N=C(O)[C@H](N=C(O)[C@@H]4N=C(O)[C@H](Cc5ccccc5)N=C(O)[C@H](NC(=O)C(=O)c5ccc(O)c(Cl)c5)[C@H](O)c5ccc(Oc6cc4cc(Oc4ccc2cc4Cl)c6O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC(C)[C@H](O)[C@@H](O)[C@H]2O)cc5)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](N=C3O)C(O)=O)O[C@H]1C","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=IRTHRFHLWVUXGK-ZVTCYLODSA-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","Acetals","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Aryl chlorides","Aryl halides","Aryl ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Cyclic carboximidic acids","Cyclic peptides","Dialkyl ethers","Diarylethers","Disaccharides","Ethers","Glycosyl compounds","Halobenzenes","Halophenols","Hydrocarbon derivatives","Ketones","Monoalkylamines","Monocarboxylic acids and derivatives","O-chlorophenols","O-glycosyl compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Peptides","Phenolic glycosides","Phenols","Phenylacetamides","Polyols","Primary alcohols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides"],"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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