{"id":24814,"npaid":"NPA024814","original_name":"Pellasoren A","mol_formula":"C26H41NO4","mol_weight":"431.6170","exact_mass":"431.3036","inchikey":"KJDLCCSAVYUQIT-NGFBJTOHSA-N","smiles":"CC/C=C(/C(=O)N[C@@H](C)/C=C(\\C)/C=C(\\C)/C=C/C[C@H](C)[C@@H]1[C@H](C[C@H](C(=O)O1)C)C)\\OC","cluster_id":7568,"node_id":5178,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28)/b12-10+,17-14+,18-15+,23-11-/t19-,20-,21+,22-,24+/m0/s1","m_plus_h":"432.3109","m_plus_na":"454.2928","origin_reference":{"doi":"10.1002/anie.201200327","pmid":22488911,"authors":"Jahns C; Hoffmann T; Müller S; Gerth K; Washausen P; Höfle G; Reichenbach H; Kalesse M; Müller R","title":"Pellasoren: structure elucidation, biosynthesis, and total synthesis of a cytotoxic secondary metabolite from Sorangium cellulosum.","journal":"Angewandte Chemie International Edition","year":2012,"volume":"51","issue":"21","pages":"5239-5243"},"origin_organism":{"id":8820,"type":"Bacterium","genus":"Sorangium","species":"cellulosum So ce38","taxon":{"id":182,"name":"Sorangium","rank":"genus","taxon_db":"lpsn","external_id":"516617","ncbi_id":39643,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":177,"name":"Polyangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201200327","structure_smiles":"CC/C=C(/C(=O)N[C@@H](C)/C=C(\\C)/C=C(\\C)/C=C/C[C@H](C)[C@@H]1[C@H](C[C@H](C(=O)O1)C)C)\\OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001034"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427303%Pellasoren A%1"},{"external_db_name":"npmrd","external_db_code":"NP0010735"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},"smiles":"[H]\\C(C[C@]([H])(C)[C@@]1([H])OC(=O)[C@]([H])(C)C[C@]1([H])C)=C(\\[H])/C(/C)=C(\\[H])/C(/C)=C(\\[H])[C@]([H])(C)N=C(O)C(\\OC)=C(/[H])CC","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=KJDLCCSAVYUQIT-NGFBJTOHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001244","name":"Delta valerolactones","chemont_id":"CHEMONTID:0001244","description":"Cyclic organic compounds containing an oxan-2- one moiety."},"ancestors":["Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Delta valerolactones","Hydrocarbon derivatives","Lactones","Monocarboxylic 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","Oxacyclic compounds","Oxanes","Propargyl-type 1,3-dipolar organic compounds"],"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 delta valerolactones. 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