{"id":15207,"npaid":"NPA015207","original_name":"Sorangicin B","mol_formula":"C47H66O10","mol_weight":"791.0350","exact_mass":"790.4656","inchikey":"RFMDZQXDVDIKRD-XRXHSMQLSA-N","smiles":"C[C@H]1[C@H]2C/C=C/[C@H]3[C@@H]([C@H]4C[C@@H](O3)[C@H](O4)/C=C/C=C\\C=C/C(=O)O[C@H]5C=C[C@H](C/C=C/CC/C=C/[C@@H](C[C@H](O2)C[C@@H]1O)O)O[C@H]5/C(=C/[C@H](C)CCCCC(=O)O)/C)C","cluster_id":409,"node_id":368,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H66O10/c1-31(17-14-15-23-45(50)51)27-32(2)47-42-26-25-36(54-47)19-11-7-5-6-10-18-35(48)28-37-29-38(49)33(3)39(53-37)21-16-22-40-34(4)43-30-44(55-40)41(56-43)20-12-8-9-13-24-46(52)57-42/h7-13,16,18,20,22,24-27,31,33-44,47-49H,5-6,14-15,17,19,21,23,28-30H2,1-4H3,(H,50,51)/b9-8-,11-7+,18-10+,20-12+,22-16+,24-13-,32-27+/t31-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42+,43-,44-,47+/m1/s1","m_plus_h":"791.4729","m_plus_na":"813.4548","origin_reference":{"doi":"10.7164/antibiotics.40.7","pmid":3104268,"authors":"Irschik, H; Jansen, R; Gerth, K; Höfle, G; Reichenbach, H","title":"The sorangicins, novel and powerful inhibitors of eubacterial RNA polymerase isolated from myxobacteria","journal":"Journal of Antibiotics","year":1987,"volume":"40","issue":"1","pages":"7"},"origin_organism":{"id":4927,"type":"Bacterium","genus":"Sorangium","species":"cellulosum strain So cel2","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":"10.7164/antibiotics.40.7","structure_smiles":"C[C@H]1[C@H]2C/C=C/[C@H]3[C@@H]([C@H]4C[C@@H](O3)[C@H](O4)/C=C/C=C\\C=C/C(=O)O[C@H]5C=C[C@H](C/C=C/CC/C=C/[C@@H](C[C@H](O2)C[C@@H]1O)O)O[C@H]5/C(=C/[C@H](C)CCCCC(=O)O)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019663"}],"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":"C[C@H](CCCCC(O)=O)\\C=C(/C)[C@@H]1O[C@H]2C\\C=C\\CC\\C=C\\[C@H](O)C[C@H]3C[C@H](O)[C@@H](C)[C@@H](C\\C=C\\[C@@H]4O[C@@H]5C[C@@H](O[C@@H]5\\C=C\\C=C/C=C\\C(=O)O[C@H]1C=C2)[C@H]4C)O3","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=RFMDZQXDVDIKRD-XRXHSMQLSA-N","subclass":null,"ancestors":["1,4-dioxepanes","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Dioxepanes","Enoate esters","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Medium-chain fatty acids","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxolanes","Phenylpropanoids and polyketides","Pyrans","Secondary alcohols","Unsaturated fatty acids"],"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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These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Medium-chain fatty acid","1,4-dioxepane","Branched fatty acid","Hydroxy fatty acid","Heterocyclic fatty acid","Dioxepane","Methyl-branched fatty acid","Dicarboxylic acid or derivatives","Fatty acyl","Oxane","Pyran","Unsaturated fatty acid","Fatty acid","Oxolane","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Lactone","Secondary alcohol","Carboxylic acid ester","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Oxacycle","Organoheterocyclic compound","Ether","Hydrocarbon derivative","Alcohol","Organic oxide","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["medium-chain fatty acid (CHEBI:59554)","oxacycle (CHEBI:38104)","methyl-branched fatty acid (CHEBI:62499)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","organic heterocyclic compound (CHEBI:24532)","branched-chain fatty acid (CHEBI:35819)","organic acid (CHEBI:64709)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}