{"id":23845,"npaid":"NPA023845","original_name":"Citrifuran A","mol_formula":"C27H32O7","mol_weight":"468.5460","exact_mass":"468.2148","inchikey":"JSAPZAGTHMKMMK-IZHKPZDWSA-N","smiles":"CC/C=C/C=C/[C@@]1(C(=O)C(=C(O1)[C@@H]2[C@H](OC3=CC(=C(C4=C3[C@H]2O[C@@H]([C@H]4C)C)C)O)C)C(=O)O)C","cluster_id":7282,"node_id":4993,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H32O7/c1-7-8-9-10-11-27(6)25(29)22(26(30)31)24(34-27)20-16(5)32-18-12-17(28)14(3)19-13(2)15(4)33-23(20)21(18)19/h8-13,15-16,20,23,28H,7H2,1-6H3,(H,30,31)/b9-8+,11-10+/t13-,15-,16-,20-,23+,27-/m1/s1","m_plus_h":"469.2221","m_plus_na":"491.2040","origin_reference":{"doi":"10.1021/acs.orglett.7b01823","pmid":28726414,"authors":"Yin, Guo-Ping; Wu, Ya-Rong; Yang, Ming-Hua; Li, Tian-Xiao; Wang, Xiao-Bing; Zhou, Miao-Miao; Lei, Jian-Li; Kong, Ling-Yi","title":"Citrifurans A-D, Four Dimeric Aromatic Polyketides with New Carbon Skeletons from the Fungus Aspergillus sp.","journal":"Organic Letters","year":2017,"volume":"19","issue":"15","pages":"4058-4061"},"origin_organism":{"id":67,"type":"Fungus","genus":"Aspergillus","species":"sp.","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b01823","structure_smiles":"CC/C=C/C=C/[C@@]1(C(=O)C(=C(O1)[C@@H]2[C@H](OC3=CC(=C(C4=C3[C@H]2O[C@@H]([C@H]4C)C)C)O)C)C(=O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016797"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"[H]\\C(CC)=C(\\[H])/C(/[H])=C(\\[H])[C@@]1(C)OC(=C(C(O)=O)C1=O)[C@]1([H])[C@@]([H])(C)OC2=C3C(=C(C)C(O)=C2)[C@]([H])(C)[C@@]([H])(C)O[C@@]13[H]","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=JSAPZAGTHMKMMK-IZHKPZDWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","Alkyl aryl ethers","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Dihydrofurans","Ethers","Furanones","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Vinylogous esters"],"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 2-benzopyrans. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["1-benzopyran (CHEBI:38443)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","2-benzopyran (CHEBI:38444)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","dihydrofuran (CHEBI:51659)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}