{"id":13781,"npaid":"NPA013781","original_name":"Laetirobin","mol_formula":"C44H32O12","mol_weight":"752.7280","exact_mass":"752.1894","inchikey":"SGSHORQVHJQLLG-UHFFFAOYSA-N","smiles":"CC(=O)C1=CC2=C(C=C1O)OC3=C(CCC(C23)(C4=CC5=CC(=C(C=C5O4)O)C(=O)C)C6=CC7=CC(=C(C=C7O6)O)C(=O)C)C8=CC9=CC(=C(C=C9O8)O)C(=O)C","cluster_id":5005,"node_id":3589,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H32O12/c1-18(45)26-7-22-10-38(53-35(22)14-31(26)49)25-5-6-44(40-11-23-8-27(19(2)46)32(50)15-36(23)54-40,41-12-24-9-28(20(3)47)33(51)16-37(24)55-41)42-30-13-29(21(4)48)34(52)17-39(30)56-43(25)42/h7-17,42,49-52H,5-6H2,1-4H3","m_plus_h":"753.1967","m_plus_na":"775.1786","origin_reference":{"doi":"10.1021/np9002838","pmid":19842686,"authors":"Lear, Martin J.; Simon, Oliver; Foley, Timothy L.; Burkart, Michael D.; Baiga, Thomas J.; Noel, Joseph P.; DiPasquale, Antonio G.; Rheingold, Arnold L.; La Clair, James J.","title":"Laetirobin from the parasitic growth of Laetiporus sulphureus on Robinia pseudoacacia","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"11","pages":"1980-1987"},"origin_organism":{"id":117,"type":"Fungus","genus":"Laetiporus","species":"sulphureus","taxon":{"id":1523,"name":"Laetiporus","rank":"genus","taxon_db":"mycobank","external_id":"17899","ncbi_id":5629,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":["10.1002/asia.200900306"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np9002838","structure_smiles":"CC(=O)C1=CC2=C(C=C1O)OC3=C(CCC(C23)(C4=CC5=CC(=C(C=C5O4)O)C(=O)C)C6=CC7=CC(=C(C=C7O6)O)C(=O)C)C8=CC9=CC(=C(C=C9O8)O)C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008816"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"CC(=O)C1=CC2=C(OC3=C(CCC(C23)(C2=CC3=CC(C(C)=O)=C(O)C=C3O2)C2=CC3=CC(C(C)=O)=C(O)C=C3O2)C2=CC3=CC(C(C)=O)=C(O)C=C3O2)C=C1O","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=SGSHORQVHJQLLG-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetophenones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzofurans","Carbonyl compounds","Chemical entities","Coumarans","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Vinylogous acids"],"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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Acetophenone","Benzofuran","Coumaran","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Furan","Heteroaromatic compound","Vinylogous acid","Ketone","Oxacycle","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["1-benzofurans (CHEBI:38830)","acetophenones (CHEBI:22187)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Simple coumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}