{"id":9842,"npaid":"NPA009842","original_name":"Sulfobacin B","mol_formula":"C32H65NO5S","mol_weight":"575.9410","exact_mass":"575.4583","inchikey":"JICKJYGLSKDGIC-IOWSJCHKSA-N","smiles":"CC(C)CCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O","cluster_id":2019,"node_id":1619,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1","m_plus_h":"576.4656","m_plus_na":"598.4475","origin_reference":{"doi":"10.7164/antibiotics.48.924","pmid":7592056,"authors":"Kamiyama; Umino; Satoh; Sawairi; Shirane; Ohshima; Yokose","title":"Sulfobacins A and B, novel von Willebrand factor receptor antagonists. I. Production, isolation, characterization and biological activities","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"9","pages":"924-928"},"origin_organism":{"id":2223,"type":"Bacterium","genus":"Chryseobacterium","species":"sp. NR 2993","taxon":{"id":340,"name":"Chryseobacterium","rank":"genus","taxon_db":"lpsn","external_id":"516998","ncbi_id":59732,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":335,"name":"Flavobacteriia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":117743},{"id":336,"name":"Flavobacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":200644},{"id":337,"name":"Flavobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49546}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.924","structure_smiles":"CC(C)CCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720261%Sulfobacin B%3"},{"external_db_name":"npmrd","external_db_code":"NP0022284"}],"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":"CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CS(O)(=O)=O)NC(=O)CCCCCCCCCCCC(C)C","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=JICKJYGLSKDGIC-IOWSJCHKSA-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":["Alcohols and polyols","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Secondary alcohols","Secondary carboxylic acid amides","Sulfonyls"],"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. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.","substituents":["N-acyl-amine","Organic sulfonic acid or derivatives","Organosulfonic acid or derivatives","Organosulfonic acid","Sulfonyl","Alkanesulfonic acid","Carboxamide group","Secondary carboxylic acid amide","Secondary alcohol","Carboxylic acid derivative","Carbonyl group","Alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003311","name":"Alkanesulfonic acids","chemont_id":"CHEMONTID:0003311","description":"Organic acids containing an alkane chain linked to a sulfonic acid group. They have the general structure RS(=O)2-OH (R = alkyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sulfone (CHEBI:35850)","organosulfonic acid (CHEBI:33551)","alkanesulfonic acid (CHEBI:47901)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","organosulfur compound (CHEBI:33261)","organooxygen compound (CHEBI:36963)","sulfonic acid derivative (CHEBI:33552)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Sphingoid bases"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}