{"id":22111,"npaid":"NPA022111","original_name":"Oxachelin C","mol_formula":"C27H39N7O12","mol_weight":"653.6460","exact_mass":"653.2657","inchikey":"OPVRKWLOIXOCFZ-GBPOLFSSSA-N","smiles":"C1C[C@H](C(=O)N(C1)O)NC(=O)CCNC(=O)[C@@H](CCCN(C=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)OCC(=O)C2=CC=CC=C2O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H39N7O12/c28-23(46-14-21(38)16-5-1-2-8-20(16)37)26(42)32-19(13-35)25(41)31-17(6-3-11-33(44)15-36)24(40)29-10-9-22(39)30-18-7-4-12-34(45)27(18)43/h1-2,5,8,15,17-19,23,35,37,44-45H,3-4,6-7,9-14,28H2,(H,29,40)(H,30,39)(H,31,41)(H,32,42)/t17-,18-,19+,23+/m1/s1","m_plus_h":"654.2730","m_plus_na":"676.2549","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00948","pmid":28029795,"authors":"Shaaban, Khaled A.; Saunders, Meredith A.; Zhang, Yinan; Tran, Tuan; Elshahawi, Sherif I.; Ponomareva, Larissa V.; Wang, Xiachang; Zhang, Jianjun; Copley, Gregory C.; Sunkara, Manjula; Kharel, Madan K.; Morris, Andrew J.; Hower, James C.; Tremblay, Matthew S.; Prendergast, Mark A.; Thorson, Jon S.","title":"Spoxazomicin D and Oxachelin C, potent neuroprotective carboxamides from the appalachian coal fire-associated isolate Streptomyces sp. RM-14.6","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"1","pages":"2-11"},"origin_organism":{"id":5084,"type":"Bacterium","genus":"Streptomyces","species":"sp. RM-14-6","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/acs.jnatprod.6b00948","structure_smiles":"C1C[C@H](C(=O)N(C1)O)NC(=O)CCNC(=O)[C@@H](CCCN(C=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)OCC(=O)C2=CC=CC=C2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016021"}],"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@](N)(OCC(=O)C1=CC=CC=C1O)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(CCCN(O)C=O)C(O)=NCCC(O)=N[C@]1([H])CCCN(O)C1=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=OPVRKWLOIXOCFZ-GBPOLFSSSA-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","Alkyl-phenylketones","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Hydrocarbon derivatives","Hydroxamic acids","Ketones","Lactams","Monoalkylamines","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","Phenols","Phenylketones","Piperidines","Piperidinones","Primary alcohols","Primary amines","Primary carboxylic acid amides","Propargyl-type 1,3-dipolar organic compounds","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 peptides. 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Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","aromatic ketone (CHEBI:76224)","acetophenones (CHEBI:22187)","carbonyl compound (CHEBI:36586)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","hydroxamic acid (CHEBI:24650)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","amide (CHEBI:32988)","carboxamide (CHEBI:37622)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}