{"id":18714,"npaid":"NPA018714","original_name":"Barbamide","mol_formula":"C20H23Cl3N2O2S","mol_weight":"461.8420","exact_mass":"460.0546","inchikey":"UGNRFJOMRFTXSQ-DTQAZKPQSA-N","smiles":"CC(C/C(=C\\C(=O)N(C)C(CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)(Cl)Cl","cluster_id":3162,"node_id":2409,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+","m_plus_h":"461.0619","m_plus_na":"483.0438","origin_reference":{"doi":"10.1021/np960085a","pmid":8699186,"authors":"Orjala, Jimmy; Gerwick, William H.","title":"Barbamide, a chlorinated metabolite with molluscicidal activity from the Caribbean cyanobacterium Lyngbya majuscula","journal":"Journal of Natural Products","year":1996,"volume":"59","issue":"4","pages":"427-430"},"origin_organism":{"id":72,"type":"Bacterium","genus":"Lyngbya","species":"majuscula","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":["10.1039/b106087m","10.1002/asia.201100338"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np960085a","structure_smiles":"CC(C/C(=C\\C(=O)N(C)C(CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)(Cl)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000962"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001575%Barbamide%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001573%Barbamide%1"},{"external_db_name":"npmrd","external_db_code":"NP0023205"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=UGNRFJOMRFTXSQ-DTQAZKPQSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CO\\C(CC(C)C(Cl)(Cl)Cl)=C\\C(=O)N(C)C(CC1=CC=CC=C1)C1=NC=CS1","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=UGNRFJOMRFTXSQ-DTQAZKPQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000186","name":"Phenethylamines","chemont_id":"CHEMONTID:0000186","description":"Compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine."},"ancestors":["Alkyl chlorides","Alkyl halides","Amphetamines and derivatives","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","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","Phenethylamines","Tertiary carboxylic acid amides","Thiazoles","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as amphetamines and derivatives. 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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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","thiazoles (CHEBI:48901)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","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)","amphetamines (CHEBI:35338)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","haloalkane (CHEBI:24469)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":[]}}