{"id":5562,"npaid":"NPA005562","original_name":"JBIR-111","mol_formula":"C21H28N2O5","mol_weight":"388.4640","exact_mass":"388.1998","inchikey":"VTYVYDJWZOWXEE-CQETWIIASA-N","smiles":"C[C@H](/C=C(\\C)/C=C/C(=O)NC(C)(CO)C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C","cluster_id":1158,"node_id":988,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H28N2O5/c1-14(6-11-18(25)22-21(3,13-24)20(27)28)12-15(2)19(26)16-7-9-17(10-8-16)23(4)5/h6-12,15,24H,13H2,1-5H3,(H,22,25)(H,27,28)/b11-6+,14-12+/t15-,21?/m1/s1","m_plus_h":"389.2071","m_plus_na":"411.1890","origin_reference":{"doi":"10.1021/np200843k","pmid":22276693,"authors":"Hosoya, Takahiro; Hirokawa, Takatsugu; Takagi, Motoki; Shin-Ya, Kazuo","title":"Trichostatin analogues JBIR-109, JBIR-110, and JBIR-111 from the marine sponge-derived streptomyces sp. RM72","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"2","pages":"285-289"},"origin_organism":{"id":2881,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain RM72","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/np200843k","structure_smiles":"C[C@H](/C=C(\\C)/C=C/C(=O)NC(C)(CO)C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010600"}],"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(\\[H])/C(/C)=C(\\[H])[C@@]([H])(C)C(=O)C1=CC=C(C=C1)N(C)C)C(O)=NC(C)(CO)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=VTYVYDJWZOWXEE-CQETWIIASA-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":["Alcohols and polyols","Alkyl-phenylketones","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aniline and substituted anilines","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylarylamines","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketones","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","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenylketones","Phenylpropanes","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Tertiary alkylarylamines","Tertiary amines"],"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 n-acyl-alpha amino acids. 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