{"id":4790,"npaid":"NPA004790","original_name":"Mirabimide E","mol_formula":"C18H26Cl4N2O5","mol_weight":"492.2270","exact_mass":"490.0596","inchikey":"RYDJXLMYSWZJPD-GRYCIOLGSA-N","smiles":"C[C@H]1C(=CC(=O)N1C(=O)[C@H](C)[C@@H](CCCCC(C(C)(Cl)Cl)(Cl)Cl)OC(=O)N)OC","cluster_id":2432,"node_id":1912,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H26Cl4N2O5/c1-10(15(26)24-11(2)13(28-4)9-14(24)25)12(29-16(23)27)7-5-6-8-18(21,22)17(3,19)20/h9-12H,5-8H2,1-4H3,(H2,23,27)/t10-,11+,12-/m1/s1","m_plus_h":"491.0669","m_plus_na":"513.0488","origin_reference":{"doi":"10.1021/ja00097a019","pmid":null,"authors":"Paik, Seunguk; Carmeli, Shmuel; Cullingham, Jean; Moore, Richard E.; Patterson, Gregory M. L.; Tius, Marcus A.","title":"Mirabimide E, an Unusual N-Acylpyrrolinone from the Blue-Green Alga Scytonema mirabile: Structure Determination and Synthesis","journal":"Journal of the American Chemical Society","year":1994,"volume":"116","issue":"18","pages":"8116-8125"},"origin_organism":{"id":2614,"type":"Bacterium","genus":"Scytonema","species":"scytonema mirabile UH strain BY-8-1","taxon":{"id":446,"name":"Scytonema","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1203,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":444,"name":"Scytonemataceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1182}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00097a019","structure_smiles":"C[C@H]1C(=CC(=O)N1C(=O)[C@H](C)[C@@H](CCCCC(C(C)(Cl)Cl)(Cl)Cl)OC(=O)N)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0265732"}],"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":"COC1=CC(=O)N([C@H]1C)C(=O)[C@H](C)[C@@H](CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(N)=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=RYDJXLMYSWZJPD-GRYCIOLGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001093","name":"Carboxylic acid derivatives","chemont_id":"CHEMONTID:0001093","description":"Derivatives of carboxylic acid."},"ancestors":["Alkyl chlorides","Alkyl halides","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbamate esters","Carbamic acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Hydrocarbon derivatives","N-substituted carboxylic acid imides","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","Pyrrolines","Vinylogous esters"],"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-substituted carboxylic acid imides. 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They are esters of carbamic acids."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/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."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enol ether (CHEBI:47985)","pyrroline (CHEBI:23763)","dicarboximide (CHEBI:35356)","carbamate ester (CHEBI:23003)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organochlorine compound (CHEBI:36683)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","carbon oxoacid (CHEBI:35605)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","haloalkane (CHEBI:24469)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Microcolins and mirabimids"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}