{"id":15889,"npaid":"NPA015889","original_name":"Fumisoquin B","mol_formula":"C13H16N2O8S","mol_weight":"360.3440","exact_mass":"360.0627","inchikey":"BGFQBPLLFWLCBB-ZOWUKKRWSA-N","smiles":"N[C@H]1C[C@H](O)[C@@H]2[C@H](O)C3=C(CN2C1=O)C(O)=C(OS(=O)(=O)O)C=C3","cluster_id":4642,"node_id":3381,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H16N2O8S/c14-7-3-8(16)10-12(18)5-1-2-9(23-24(20,21)22)11(17)6(5)4-15(10)13(7)19/h1-2,7-8,10,12,16-18H,3-4,14H2,(H,20,21,22)/t7-,8-,10+,12+/m0/s1","m_plus_h":"361.0700","m_plus_na":"383.0519","origin_reference":{"doi":"10.1038/nchembio.2061","pmid":27065235,"authors":"Baccile, Joshua A.; Spraker, Joseph E.; Le, Henry H.; Brandenburger, Eileen; Gomez, Christian; Bok, Jin Woo; MacHeleidt, Juliane; Brakhage, Axel A.; Hoffmeister, Dirk; Keller, Nancy P.; Schroeder, Frank C.","title":"Plant-like biosynthesis of isoquinoline alkaloids in Aspergillus fumigatus","journal":"Nature Chemical Biology","year":2016,"volume":"12","issue":"6","pages":"419-424"},"origin_organism":{"id":34,"type":"Fungus","genus":"Aspergillus","species":"fumigatus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/nchembio.2061","structure_smiles":"N[C@H]1C[C@H](O)[C@@H]2[C@H](O)C3=C(CN2C1=O)C(O)=C(OS(=O)(=O)O)C=C3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015343"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002955","name":"Tetrahydroisoquinolines","chemont_id":"CHEMONTID:0002955","description":"Tetrahydrogenated isoquinoline derivatives."},"smiles":"NC1CC(O)C2C(O)C3=C(CN2C1=O)C(O)=C(OS(O)(=O)=O)C=C3","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=BGFQBPLLFWLCBB-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminopiperidines","Aralkylamines","Arylsulfates","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Hydrocarbon derivatives","Lactams","Monoalkylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Piperidines","Piperidinones","Polyols","Primary amines","Secondary alcohols","Sulfuric acid esters","Sulfuric acid monoesters","Tertiary carboxylic acid amides","Tetrahydroisoquinolines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.","substituents":["Arylsulfate","Tetrahydroisoquinoline","Alpha-amino acid or derivatives","1-hydroxy-4-unsubstituted benzenoid","Aralkylamine","Piperidinone","Delta-lactam","3-aminopiperidine","Benzenoid","Sulfuric acid ester","Sulfate-ester","Sulfuric acid monoester","Piperidine","Tertiary carboxylic acid amide","Organic sulfuric acid or derivatives","Secondary alcohol","Lactam","Carboxamide group","Amino acid or derivatives","Azacycle","Polyol","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Carbonyl group","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002955","name":"Tetrahydroisoquinolines","chemont_id":"CHEMONTID:0002955","description":"Tetrahydrogenated isoquinoline derivatives."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004258","name":"Arylsulfates","chemont_id":"CHEMONTID:0004258","description":"Organic compounds containing a sulfate group that carries an aryl group through an ether group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002357","name":"Aminopiperidines","chemont_id":"CHEMONTID:0002357","description":"Compounds containing a piperidine that carries an amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aryl sulfate (CHEBI:37919)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","aralkylamine (CHEBI:18000)","aminopiperidine (CHEBI:48588)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","isoquinolines (CHEBI:24922)","chemical entity (CHEBI:24431)","sulfuric acid derivative (CHEBI:37826)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}