{"id":6941,"npaid":"NPA006941","original_name":"Dechlorobarbamide","mol_formula":"C20H24Cl2N2O2S","mol_weight":"427.3970","exact_mass":"426.0936","inchikey":"AOEGCPSVMLZAOC-FSJNOBNXSA-N","smiles":"C[C@@H](C/C(=C\\C(=O)N(C)C(CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)Cl","cluster_id":3162,"node_id":2409,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H24Cl2N2O2S/c1-14(19(21)22)11-16(26-3)13-18(25)24(2)17(20-23-9-10-27-20)12-15-7-5-4-6-8-15/h4-10,13-14,17,19H,11-12H2,1-3H3/b16-13+/t14-,17?/m0/s1","m_plus_h":"427.1009","m_plus_na":"449.0828","origin_reference":{"doi":"10.1016/s0040-4020(00)00763-8","pmid":null,"authors":"Sitachitta, Namthip; Márquez, Brian L.; Williamson, R. Thomas; Rossi, James; Roberts, Mary Ann; Gerwick, William H.; Nguyen, Viet-Anh; Willis, Christine L.","title":"Biosynthetic Pathway and Origin of the Chlorinated Methyl Group in Barbamide and Dechlorobarbamide, Metabolites from the Marine Cyanobacterium Lyngbya majuscula","journal":"Tetrahedron","year":2000,"volume":"56","issue":"46","pages":"9103-9113"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"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":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4020(00)00763-8","structure_smiles":"C[C@@H](C/C(=C\\C(=O)N(C)C(CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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(C[C@H](C)C(Cl)Cl)=C\\C(=O)N(C)C(Cc1ccccc1)c1nccs1","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=AOEGCPSVMLZAOC-FSJNOBNXSA-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. These are organic compounds containing or derived from 1-phenylpropan-2-amine.","substituents":["Amphetamine or derivatives","N-acyl-amine","Azole","Tertiary carboxylic acid amide","Thiazole","Heteroaromatic compound","Vinylogous ester","Carboxamide group","Azacycle","Carboxylic acid derivative","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Organopnictogen compound","Alkyl chloride","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Alkyl halide","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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":"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)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","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 heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","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":[],"superclass_results":[]}}