{"id":11051,"npaid":"NPA011051","original_name":"Bauerine B","mol_formula":"C12H8Cl2N2","mol_weight":"251.1160","exact_mass":"250.0065","inchikey":"XGTYSLIGRKUXED-UHFFFAOYSA-N","smiles":"CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl","cluster_id":4326,"node_id":204,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H8Cl2N2/c1-16-10-6-15-5-4-7(10)8-2-3-9(13)11(14)12(8)16/h2-6H,1H3","m_plus_h":"251.0138","m_plus_na":"272.9957","origin_reference":{"doi":"10.1021/np50105a018","pmid":null,"authors":"Larsen; Moore; Patterson","title":"β-Carbolines from the blue-green alga Dichothrix baueriana","journal":"Journal of Natural Products","year":1994,"volume":"57","issue":"3","pages":"419-421"},"origin_organism":{"id":1425,"type":"Bacterium","genus":"Dichothrix","species":"baueriana GO- 25-2","taxon":{"id":433,"name":"Dichothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1316747,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":432,"name":"Rivulariaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1185}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50105a018","structure_smiles":"CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424855%3%Bauerine&B"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000424856%3%Bauerine&B"},{"external_db_name":"npmrd","external_db_code":"NP0083456"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=XGTYSLIGRKUXED-UHFFFAOYSA-N"}],"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":"CN1C2=C(C=CN=C2)C2=C1C(Cl)=C(Cl)C=C2","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=XGTYSLIGRKUXED-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001213","name":"Pyridoindoles","chemont_id":"CHEMONTID:0001213","description":"Compounds containing a pyridoindole, which consists of a pyridine fused to an indole. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","pyridines (CHEBI:26421)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","beta-carbolines (CHEBI:60834)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","nitrogen molecular entity (CHEBI:51143)","pyridoindole (CHEBI:48888)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carboline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}