{"id":10159,"npaid":"NPA010159","original_name":"Pestaloficiol T","mol_formula":"C31H36O12","mol_weight":"600.6170","exact_mass":"600.2207","inchikey":"XCYKAMMGHWDGSQ-QHCPKHFHSA-N","smiles":"CCCCCC[C@@H](C1=C(C(=CC(=O)O1)OC)CO)OC(=O)C2=C(C=C(C=C2OC3=C(C=C(C=C3C(=O)OC)OC)O)C)O","cluster_id":4106,"node_id":3048,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H36O12/c1-6-7-8-9-10-23(29-20(16-32)24(39-4)15-26(35)43-29)42-31(37)27-21(33)11-17(2)12-25(27)41-28-19(30(36)40-5)13-18(38-3)14-22(28)34/h11-15,23,32-34H,6-10,16H2,1-5H3/t23-/m0/s1","m_plus_h":"601.2280","m_plus_na":"623.2099","origin_reference":{"doi":"10.1021/acs.orglett.6b00562","pmid":27015125,"authors":"Wu, Guangwei; Zhou, Haichuan; Zhang, Peng; Wang, Xiuna; Li, Wei; Zhang, Weiwei; Liu, Xingzhong; Liu, Hong-Wei; Keller, Nancy P.; An, Zhiqiang; Yin, Wen-Bing","title":"Polyketide Production of Pestaloficiols and Macrodiolide Ficiolides Revealed by Manipulations of Epigenetic Regulators in an Endophytic Fungus","journal":"Organic Letters","year":2016,"volume":"18","issue":"8","pages":"1832-1835"},"origin_organism":{"id":193,"type":"Fungus","genus":"Pestalotiopsis","species":"fici","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.6b00562","structure_smiles":"CCCCCC[C@@H](C1=C(C(=CC(=O)O1)OC)CO)OC(=O)C2=C(C=C(C=C2OC3=C(C=C(C=C3C(=O)OC)OC)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015315"}],"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":"[H][C@@](CCCCCC)(OC(=O)C1=C(O)C=C(C)C=C1OC1=C(C=C(OC)C=C1O)C(=O)OC)C1=C(CO)C(OC)=CC(=O)O1","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=XCYKAMMGHWDGSQ-QHCPKHFHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Diarylethers","Dicarboxylic acids and derivatives","Diphenylethers","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactones","M-methoxybenzoic acids and derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Primary alcohols","Pyranones and derivatives","Pyrans","Salicylic acid and derivatives","Toluenes","Vinylogous acids","Vinylogous esters","m-Hydroxybenzoic acid esters","o-Hydroxybenzoic acid esters"],"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 diphenylethers. 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