{"id":2883,"npaid":"NPA002883","original_name":"IC-202-A","mol_formula":"C27H52N6O7","mol_weight":"572.7480","exact_mass":"572.3897","inchikey":"ANTPZYRJTJVDSW-GTWSWNCMSA-N","smiles":"CCC/C=[N+](/CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)\\[O-]","cluster_id":501,"node_id":450,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-","m_plus_h":"573.3970","m_plus_na":"595.3789","origin_reference":{"doi":"10.7164/antibiotics.52.25","pmid":10092193,"authors":"IIJIMA, MASATOMI; SOMENO, TETSUYA; AMEMIYA, MASAHIDE; SAWA, RYUICHI; NAGANAWA, HLROSHI; ISHIZUKA, MASAAKI; TAKEUCHI, TOMIO","title":"IC202A, a New Siderophore with Immunosuppressive Activity Produced by Streptoalloteichus sp. 1454-19. II. Physico-chemical Properties and Structure Elucidation","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"1","pages":"25-28"},"origin_organism":{"id":1844,"type":"Bacterium","genus":"Streptoalloteichus","species":"sp. 1454-19","taxon":{"id":242,"name":"Streptoalloteichus","rank":"genus","taxon_db":"lpsn","external_id":"516687","ncbi_id":2016,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.25","structure_smiles":"CCC/C=[N+](/CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)\\[O-]","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001579"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CCC\\C=[N+](/[O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","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=ANTPZYRJTJVDSW-GTWSWNCMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},"ancestors":["Aldimines","Allyl-type 1,3-dipolar organic compounds","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Hydroxamic acids","Imines","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","Nitrones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic salts","Organic zwitterions","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary amines","Primary carboxylic acid amides","Propargyl-type 1,3-dipolar organic compounds","Secondary carboxylic acid amides","Shiff bases"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as n-acyl amines. 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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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003865","name":"Organic salts","chemont_id":"CHEMONTID:0003865","description":"Organic compounds consisting of an assembly of cations and anions."},{"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."},{"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":["Schiff base (CHEBI:50229)","carboxamide (CHEBI:37622)","nitrone (CHEBI:77477)","hydroxamic acid (CHEBI:24650)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","dipolar compound (CHEBI:51151)","zwitterion (CHEBI:27369)","organic molecular entity (CHEBI:50860)","organic salt (CHEBI:24868)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","imine (CHEBI:24783)","aldimine (CHEBI:33271)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Alkaloids","Fatty acids"],"superclass_results":["Fatty amides"]}}