{"id":9574,"npaid":"NPA009574","original_name":"Dimethoxyscytonemin","mol_formula":"C38H28N2O6","mol_weight":"608.6500","exact_mass":"608.1947","inchikey":"LYBUQCYMUDBGSN-OXZYRTFQSA-N","smiles":"COC(C1=CC=C(C=C1)O)C2(C3=C(C4=CC=CC=C4N3)/C(=C\\5/C6=C(/C(=C/C7=CC=C(C=C7)O)/C5=O)NC8=CC=CC=C86)/C2=O)OC","cluster_id":3952,"node_id":2947,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H28N2O6/c1-45-37(21-13-17-23(42)18-14-21)38(46-2)35-30(25-8-4-6-10-28(25)40-35)32(36(38)44)31-29-24-7-3-5-9-27(24)39-33(29)26(34(31)43)19-20-11-15-22(41)16-12-20/h3-19,37,39-42H,1-2H3/b26-19-,32-31+","m_plus_h":"609.2020","m_plus_na":"631.1839","origin_reference":{"doi":"10.1021/np034031u","pmid":15104503,"authors":"Bultel-Ponce; Felix-Theodose; Sarthou; Ponge; Bodo","title":"New Pigments from the Terrestrial Cyanobacterium Scytonema sp. Collected on the Mitaraka Inselberg, French Guyana","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"4","pages":"678-681"},"origin_organism":{"id":866,"type":"Bacterium","genus":"Cyanobacterium","species":"scytonema 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":"10.1021/np034031u","structure_smiles":"COC(C1=CC=C(C=C1)O)C2(C3=C(C4=CC=CC=C4N3)/C(=C\\5/C6=C(/C(=C/C7=CC=C(C=C7)O)/C5=O)NC8=CC=CC=C86)/C2=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005248"}],"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":"COC(c1ccc(O)cc1)C1(OC)C(=O)\\C(=C2\\C(=O)\\C(=C/c3ccc(O)cc3)c3[nH]c4ccccc4c23)c2c1[nH]c1ccccc21","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=LYBUQCYMUDBGSN-OXZYRTFQSA-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":["1-hydroxy-2-unsubstituted benzenoids","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzylethers","Carbonyl compounds","Chemical entities","Cyclic ketones","Dialkyl ethers","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Ketones","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","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 indoles. 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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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzyl ether (CHEBI:59859)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","cyclic ketone (CHEBI:3992)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}