{"id":2910,"npaid":"NPA002910","original_name":"5-isoprenylindole-3-carboxylate beta-D-glycosyl ester","mol_formula":"C20H21NO7","mol_weight":"387.3880","exact_mass":"387.1318","inchikey":"JJJUEYWTLJWAQN-VPWXQRGCSA-N","smiles":"CC(=CCC1=CC2=C(C=C1)NC=C2C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C","cluster_id":1672,"node_id":1366,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H21NO7/c1-10(2)3-4-11-5-6-14-12(7-11)13(9-21-14)19(26)28-20-17(23)15(22)8-16(27-20)18(24)25/h3,5-9,15,17,20-23H,4H2,1-2H3,(H,24,25)/t15-,17+,20-/m0/s1","m_plus_h":"388.1391","m_plus_na":"410.1210","origin_reference":{"doi":"10.1021/acs.orglett.5b01203","pmid":25961722,"authors":"Wang, Xiachang; Reynolds, Anna R; Elshahawi, Sherif I; Shaaban, Khaled A; Ponomareva, Larissa V; Saunders, Meredith A; Elgumati, Ibrahim S; Zhang, Yinan; Copley, Gregory C; Hower, James C; Sunkara, Manjula; Morris, Andrew J; Kharel, Madan K; Van Lanen, Steven G; Prendergast, Mark A; Thorson, Jon S","title":"Terfestatins B and C, New p-Terphenyl Glycosides Produced by Streptomyces sp. RM-5-8","journal":"Organic Letters","year":2015,"volume":"17","issue":"11","pages":"2796-2799"},"origin_organism":{"id":1850,"type":"Bacterium","genus":"Streptomyces","species":"sp. RM-5-8","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b01203","structure_smiles":"CC(=CCC1=CC2=C(C=C1)NC=C2C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014150"}],"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(O)C=C(O[C@@]([H])(OC(=O)C2=CNC3=C2C=C(CC=C(C)C)C=C3)[C@]1([H])O)C(O)=O","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=JJJUEYWTLJWAQN-VPWXQRGCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002013","name":"Indolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002013","description":"Compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole."},"ancestors":["1,2-diols","Acetals","Alcohols and polyols","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indolecarboxylic acids and derivatives","Indoles","Indoles and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Polyols","Pyrrole carboxylic acids and derivatives","Pyrroles","Secondary alcohols","Substituted pyrroles","Vinylogous amides"],"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 indolecarboxylic acids and derivatives. 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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":["indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","dicarboxylic acid (CHEBI:35692)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","indolyl carboxylic acid (CHEBI:46867)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}