{"id":28622,"npaid":"NPA028622","original_name":"Gaburedin F","mol_formula":"C10H18N2O5S","mol_weight":"278.3300","exact_mass":"278.0936","inchikey":"MULDYIFYASLLHX-ZETCQYMHSA-N","smiles":"CSCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O","cluster_id":8556,"node_id":5791,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H18N2O5S/c1-18-6-4-7(9(15)16)12-10(17)11-5-2-3-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)/t7-/m0/s1","m_plus_h":"279.1009","m_plus_na":"301.0828","origin_reference":{"doi":"10.1039/c3sc52536h","pmid":null,"authors":"John D. Sidda, Lijiang Song, Vincent Poon, Mahmoud Al-Bassam, Orestis Lazos, Mark J. Buttner, Gregory L. Challisa, Christophe Corre","title":"Discovery of a family of γ-aminobutyrate ureas via rational derepression of a silent bacterial gene cluster","journal":"Chemical Science","year":2014,"volume":"5","issue":null,"pages":"86-89"},"origin_organism":{"id":9950,"type":"Bacterium","genus":"Streptomyces","species":"venezuelae ATCC 10712","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":"10.1039/c3sc52536h","structure_smiles":"CSCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002578"},{"external_db_name":"npmrd","external_db_code":"NP0187214"}],"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":"CSCC[C@H](NC(O)=NCCCC(O)=O)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=MULDYIFYASLLHX-ZETCQYMHSA-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":["Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Gamma amino acids and derivatives","Hydrocarbon derivatives","Isoureas","Lipids and lipid-like molecules","Methionine 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","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","Sulfenyl compounds","Thia fatty acids","Thioethers"],"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 methionine and derivatives. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","thia fatty acid (CHEBI:59643)","dicarboxylic acid (CHEBI:35692)","isourea (CHEBI:48379)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","aliphatic sulfide (CHEBI:22327)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","alpha-amino acid (CHEBI:33704)","methionine derivative (CHEBI:25230)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","carboximidic acid (CHEBI:48378)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Thia fatty acids (FA0113)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}