{"id":27364,"npaid":"NPA027364","original_name":"Somocystinamide A","mol_formula":"C42H70N4O4S2","mol_weight":"759.1800","exact_mass":"758.4838","inchikey":"UJORQZOJHPJQER-GYHVPXIPSA-N","smiles":"C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/C(CSSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(C)=O)NC(C)=O","cluster_id":8260,"node_id":5611,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40?/m1/s1","m_plus_h":"759.4911","m_plus_na":"781.4730","origin_reference":{"doi":"10.1021/ol017275j","pmid":11922791,"authors":"Nogle LM; Gerwick WH","title":"Somocystinamide A, a novel cytotoxic disulfide dimer from a Fijian marine cyanobacterial mixed assemblage.","journal":"Organic Letters","year":2002,"volume":"4","issue":"7","pages":"1095-1098"},"origin_organism":{"id":9569,"type":"Bacterium","genus":"Unknown","species":"sp.","taxon":{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol017275j","structure_smiles":"C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/C(CSSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(C)=O)NC(C)=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004120"}],"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":"CN(\\C=C\\CC=C)C(=O)CCCCCCCC\\C=C\\C(CSSC[C@H](NC(C)=O)\\C=C\\CCCCCCCCC(=O)N(C)\\C=C\\CC=C)NC(C)=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=UJORQZOJHPJQER-GYHVPXIPSA-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":["Acetamides","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyldisulfides","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Secondary carboxylic acid amides","Sulfenyl compounds","Tertiary carboxylic acid amides"],"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","Tertiary carboxylic acid amide","Acetamide","Carboxamide group","Organic disulfide","Secondary carboxylic acid amide","Dialkyldisulfide","Sulfenyl compound","Carboxylic acid derivative","Organic oxygen compound","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Organic nitrogen compound","Organic oxide","Hydrocarbon derivative","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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"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/C0004089","name":"Dialkyldisulfides","chemont_id":"CHEMONTID:0004089","description":"Organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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":["carboxamide (CHEBI:37622)","acetamides (CHEBI:22160)","organic disulfide (CHEBI:35489)","organosulfur compound (CHEBI:33261)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","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":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}