{"id":13002,"npaid":"NPA013002","original_name":"Lucensimycin E","mol_formula":"C34H41NO12S","mol_weight":"687.7640","exact_mass":"687.2349","inchikey":"PTLQDKFYOYMVQN-BVWKOYGZSA-N","smiles":"C[C@H]1[C@@H](C[C@H]2[C@H]([C@@H]1O)C=C[C@@H]3[C@@]2(C(=O)[C@]4([C@@H](C3)C=CC=CC=CC(=O)O)C(=O)[C@H](OC4=O)CSC[C@H](C(=O)O)NC(=O)C)C)OC(=O)C","cluster_id":266,"node_id":241,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)/t17-,20-,21+,22+,23-,24+,25+,26+,28+,33-,34-/m0/s1","m_plus_h":"688.2422","m_plus_na":"710.2241","origin_reference":{"doi":"10.1021/np8005106","pmid":19115838,"authors":"Singh, Sheo B.; Zink, Deborah L.; Dorso, Karen; Motyl, Mary; Salazar, Oscar; Basilio, Angela; Vicente, Francisca; Byrne, Kevin M.; Ha, Sookhee; Genilloud, Olga","title":"Isolation, structure, and antibacterial activities of lucensimycins D-G, discovered from streptomyces lucensis MA7349 using an antisense strategy","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"3","pages":"345-352"},"origin_organism":{"id":283,"type":"Bacterium","genus":"Streptomyces","species":"lucensis MA7349","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/np8005106","structure_smiles":"C[C@H]1[C@@H](C[C@H]2[C@H]([C@@H]1O)C=C[C@@H]3[C@@]2(C(=O)[C@]4([C@@H](C3)C=CC=CC=CC(=O)O)C(=O)[C@H](OC4=O)CSC[C@H](C(=O)O)NC(=O)C)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008175"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"[H][C@](CSC[C@@]1([H])OC(=O)[C@@]2(C1=O)C(=O)[C@@]1(C)[C@]([H])(C[C@@]2([H])C=CC=CC=CC(O)=O)C=C[C@@]2([H])[C@]([H])(O)[C@@]([H])(C)[C@@]([H])(C[C@]12[H])OC(C)=O)(N=C(C)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=PTLQDKFYOYMVQN-BVWKOYGZSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cysteine and derivatives","Dialkylthioethers","Dihydrofurans","Furanones","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Phenanthrenes and derivatives","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Sulfenyl compounds","Tetracarboxylic acids and derivatives","Tetrahydrofurans","Thioethers"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","cysteine derivative (CHEBI:23509)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","ketone (CHEBI:17087)","carboximidic acid (CHEBI:48378)","organosulfur compound (CHEBI:33261)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","dipolar compound (CHEBI:51151)","aliphatic sulfide (CHEBI:22327)","oxacycle (CHEBI:38104)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","phenanthrenes (CHEBI:25961)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Decalins with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}