{"id":12504,"npaid":"NPA012504","original_name":"Leupyrrin A1","mol_formula":"C41H58N2O10","mol_weight":"738.9190","exact_mass":"738.4091","inchikey":"KPUUXWUEEITCMH-DBMCUXRASA-N","smiles":"COCCC/C(C)=C1\\CO[C@@H](CC(C)C)\\C1=C/[C@H]1N=C2O[C@@H]1COC(=O)[C@@H](CC(C)C)CC(=O)O[C@H]1[C@@H](OC(=O)[C@]1(C)CO)/C(C)=C/CC1=CC=C2N1","cluster_id":2190,"node_id":1743,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H58N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h11,13-14,19,23-24,27,32-34,36-37,42,44H,9-10,12,15-18,20-22H2,1-8H3/b26-11+,29-19-,30-25+/t27-,32+,33-,34+,36-,37-,41+/m0/s1","m_plus_h":"739.4164","m_plus_na":"761.3983","origin_reference":{"doi":"10.1021/np030109v","pmid":14510597,"authors":"Bjoern Bode, Helge; Irschik, Herbert; Wenzel, Silke C.; Reichenbach, Hans; Mueller, Rolf; Hoefle, Gerhard","title":"The leupyrrins: A structurally unique family of secondary metabolites from the myxobacterium Sorangium cellulosum","journal":"Journal of Natural Products","year":2003,"volume":"66","issue":"9","pages":"1203-1206"},"origin_organism":{"id":2377,"type":"Bacterium","genus":"Sorangium","species":"cellulosum So ce705","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":["10.1021/jacs.5b01894"],"reassignments":[{"reference_doi":"10.1021/jacs.5b01894","structure_smiles":"COCCC/C(C)=C1\\CO[C@@H](CC(C)C)\\C1=C/[C@H]1N=C2O[C@@H]1COC(=O)[C@@H](CC(C)C)CC(=O)O[C@H]1[C@@H](OC(=O)[C@]1(C)CO)/C(C)=C/CC1=CC=C2N1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/np030109v","structure_smiles":"C/C/1=C\\CC2=CC=C(N2)C3=NC(C(O3)COC(=O)[C@H](CC(=O)OC4C1OC(=O)C4(C)CO)CC(C)C)/C=C/5\\C(OC\\C5=C(\\C)/CCCOC)CC(C)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/jacs.5b01894","structure_smiles":"COCCC/C(C)=C1\\CO[C@@H](CC(C)C)\\C1=C/[C@H]1N=C2O[C@@H]1COC(=O)[C@@H](CC(C)C)CC(=O)O[C@H]1[C@@H](OC(=O)[C@]1(C)CO)/C(C)=C/CC1=CC=C2N1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000380"},{"external_db_name":"npmrd","external_db_code":"NP0004886"},{"external_db_name":"npmrd","external_db_code":"NP0173391"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"COCCC\\C(C)=C1/COC(CC(C)C)/C/1=C\\C1N=C2OC1COC(=O)[C@@H](CC(C)C)CC(=O)OC1C(OC(=O)C1(C)CO)\\C(C)=C\\CC1=CC=C2N1","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=KPUUXWUEEITCMH-VTBQRLAPSA-N","subclass":null,"ancestors":["Alcohols and polyols","Azacyclic compounds","Azolines","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Gamma butyrolactones","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Macrolides and analogues","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","Oxazolines","Oxolanes","Phenylpropanoids and polyketides","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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Additionally, it contains two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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. 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