{"id":33499,"npaid":"NPA033499","original_name":"SEK90","mol_formula":"C44H38O14","mol_weight":"790.7740","exact_mass":"790.2262","inchikey":"GDGNAEZVFSCFGX-UHFFFAOYSA-N","smiles":"CCCC(C1=C(O)C=C(CC2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C2C)OC1=O)C1=C(O)C=C(CC2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C2C)OC1=O","cluster_id":3829,"node_id":2870,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H38O14/c1-4-7-28(39-33(51)18-26(57-43(39)55)14-22-8-5-10-29(47)37(22)41(53)35-20(2)12-24(45)16-31(35)49)40-34(52)19-27(58-44(40)56)15-23-9-6-11-30(48)38(23)42(54)36-21(3)13-25(46)17-32(36)50/h5-6,8-13,16-19,28,45-52H,4,7,14-15H2,1-3H3","m_plus_h":"791.2335","m_plus_na":"813.2154","origin_reference":{"doi":"10.3390/microorganisms8122034","pmid":33352664,"authors":"Gummerlich, Nils; Rebets, Yuriy; Paulus, Constanze; Zapp, Josef; Luzhetskyy, Andriy","title":"Targeted genome mining—from compound discovery to biosynthetic pathway elucidation","journal":"Microorganisms","year":2020,"volume":"8","issue":"12","pages":"1-17"},"origin_organism":{"id":10821,"type":"Bacterium","genus":"Saccharothrix","species":"esapanaensis","taxon":{"id":241,"name":"Saccharothrix","rank":"genus","taxon_db":"lpsn","external_id":"516532","ncbi_id":2071,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/microorganisms8122034","structure_smiles":"CCCC(C1=C(O)C=C(CC2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C2C)OC1=O)C1=C(O)C=C(CC2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C2C)OC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002070"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CCCC(C1=C(O)C=C(CC2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C2C)OC1=O)C1=C(O)C=C(CC2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C2C)OC1=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=GDGNAEZVFSCFGX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Aryl ketones","Aryl-phenylketones","Benzene and substituted derivatives","Benzenoids","Benzophenones","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Diphenylmethanes","Enoate esters","Enol esters","Enones","Fatty Acyls","Fatty acid esters","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Meta cresols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylketones","Pyranones and derivatives","Pyrans","Vinylogous acids"],"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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.","substituents":["Benzophenone","Aryl-phenylketone","Diphenylmethane","Aryl ketone","M-cresol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Phenol","Fatty acid ester","Fatty acyl","Alpha-branched alpha,beta-unsaturated-ketone","Pyran","Heteroaromatic compound","Vinylogous acid","Alpha,beta-unsaturated ketone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Enone","Enol ester","Acryloyl-group","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000369","name":"Diphenylmethanes","chemont_id":"CHEMONTID:0000369","description":"Compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004297","name":"Aryl-phenylketones","chemont_id":"CHEMONTID:0004297","description":"Aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. 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