{"id":9781,"npaid":"NPA009781","original_name":"2-bromorugulovasine B","mol_formula":"C16H15BrN2O2","mol_weight":"347.2120","exact_mass":"346.0317","inchikey":"SIFHQNIMYRHRLF-LRDDRELGSA-N","smiles":"CC1=C[C@]2([C@H](CC3=C(NC4=CC=CC2=C34)Br)NC)OC1=O","cluster_id":594,"node_id":530,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H15BrN2O2/c1-8-7-16(21-15(8)20)10-4-3-5-11-13(10)9(14(17)19-11)6-12(16)18-2/h3-5,7,12,18-19H,6H2,1-2H3/t12-,16-/m0/s1","m_plus_h":"347.0390","m_plus_na":"369.0209","origin_reference":{"doi":"10.3390/molecules200917627","pmid":26404231,"authors":"De Medeiros, Lívia Soman; Da Silva, José Vinícius; Abreu, Lucas Magalhães; Pfenning, Ludwig Heinrich; Silva, Carolina Lúcia; Thomasi, Sérgio Secherrer; Venâncio, Tiago; Van Pée, Karl-Heinz; Nielsen, Kristian Fog; Rodrigues-Filho, Edson","title":"Dichlorinated and brominated rugulovasines, ergot alkaloids produced by Talaromyces wortmannii","journal":"Molecules","year":2015,"volume":"20","issue":"9","pages":"17627-17644"},"origin_organism":{"id":548,"type":"Fungus","genus":"Talaromyces","species":"wortmannii","taxon":{"id":1250,"name":"Talaromyces","rank":"genus","taxon_db":"mycobank","external_id":"5347","ncbi_id":5094,"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":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules200917627","structure_smiles":"CC1=C[C@]2([C@H](CC3=C(NC4=CC=CC2=C34)Br)NC)OC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014762"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H][C@@]1(CC2=C(Br)NC3=CC=CC(=C23)[C@]11OC(=O)C(C)=C1)NC","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=SIFHQNIMYRHRLF-LRDDRELGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["3-alkylindoles","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Aryl bromides","Aryl halides","Azacyclic compounds","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Dihydrofurans","Enoate esters","Furanones","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Isoindoles and derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyrroles","Secondary amines","Substituted pyrroles"],"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 3-alkylindoles. 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