{"id":31544,"npaid":"NPA031544","original_name":"Necroxime B","mol_formula":"C33H44N4O10","mol_weight":"656.7330","exact_mass":"656.3057","inchikey":"AUAUQABOROTJFK-TUXWIUFQSA-N","smiles":"CCCC(=O)N[C@@H](CCCCN)C(=O)O[C@@H]1C[C@H](CC=CNC(=O)C=CC=NOC)OC(=O)C2=C(C=C[C@H](O)[C@@H]3O[C@@H]31)C=CC=C2O","cluster_id":819,"node_id":711,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H44N4O10/c1-3-9-28(41)37-23(12-4-5-17-34)32(42)46-26-20-22(11-7-18-35-27(40)14-8-19-36-44-2)45-33(43)29-21(10-6-13-24(29)38)15-16-25(39)30-31(26)47-30/h6-8,10,13-16,18-19,22-23,25-26,30-31,38-39H,3-5,9,11-12,17,20,34H2,1-2H3,(H,35,40)(H,37,41)/t22-,23-,25-,26+,30-,31+/m0/s1","m_plus_h":"657.3130","m_plus_na":"679.2949","origin_reference":{"doi":"10.1002/anie.201916007","pmid":32040253,"authors":"Niehs, Sarah P; Dose, Benjamin; Richter, Sophie; Pidot, Sacha J; Dahse, Hans-Martin; Stinear, Timothy P; Hertweck, Christian","title":"Mining Symbionts of a Spider-Transmitted Fungus Illuminates Uncharted Biosynthetic Pathways to Cytotoxic Benzolactones.","journal":"Angewandte Chemie International Edition","year":2020,"volume":"59","issue":"20","pages":"7766-7771"},"origin_organism":{"id":10435,"type":"Bacterium","genus":"Burkholderia","species":"sp. HKI-0404, isolate B8","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201916007","structure_smiles":"CCCC(=O)N[C@@H](CCCCN)C(=O)O[C@@H]1C[C@H](CC=CNC(=O)C=CC=NOC)OC(=O)C2=C(C=C[C@H](O)[C@@H]3O[C@@H]31)C=CC=C2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002050"}],"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":"CCCC(=O)N[C@@H](CCCCN)C(=O)O[C@@H]1C[C@H](CC=CNC(=O)C=CC=NOC)OC(=O)C2=C(C=CC=C2O)C=C[C@H](O)[C@@H]2O[C@H]12","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=AUAUQABOROTJFK-TUXWIUFQSA-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","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Epoxides","Ethers","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenols","Primary amines","Secondary alcohols","Vinylogous acids"],"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 and derivatives. 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