{"id":4977,"npaid":"NPA004977","original_name":"Penicitol B","mol_formula":"C23H26O7","mol_weight":"414.4540","exact_mass":"414.1679","inchikey":"AYBJCDJOJFEQJW-NRMKKVEVSA-N","smiles":"C[C@@H]1[C@H](OC2=C(C(=C(C(=C12)C)O)O)OC3=CC(=C(C4=C3C(=O)O[C@@H]([C@H]4C)C)C)O)C","cluster_id":840,"node_id":729,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H26O7/c1-8-13(6)29-23(27)18-15(7-14(24)10(3)16(8)18)30-22-20(26)19(25)11(4)17-9(2)12(5)28-21(17)22/h7-9,12-13,24-26H,1-6H3/t8-,9-,12-,13-/m1/s1","m_plus_h":"415.1752","m_plus_na":"437.1571","origin_reference":{"doi":"10.1021/np500586r","pmid":25611519,"authors":"Li, Dehai; Guo, Wenqiang; Li, Dan; Peng, Jixing; Zhu, Tianjiao; Gu, Qianqun","title":"Penicitols A-C and penixanacid a from the mangrove-derived Penicillium chrysogenum HDN11-24","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"2","pages":"306-310"},"origin_organism":{"id":2680,"type":"Fungus","genus":"Penicillium","species":"chrysogenum HND11-24","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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/np500586r","structure_smiles":"C[C@@H]1[C@H](OC2=C(C(=C(C(=C12)C)O)O)OC3=CC(=C(C4=C3C(=O)O[C@@H]([C@H]4C)C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013756"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"C[C@H]1OC2=C(OC3=CC(O)=C(C)C4=C3C(=O)O[C@H](C)[C@H]4C)C(O)=C(O)C(C)=C2[C@@H]1C","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=AYBJCDJOJFEQJW-NRMKKVEVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2-benzopyrans","Alkyl aryl ethers","Benzenoids","Benzopyrans","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Coumarans","Diarylethers","Ethers","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as diarylethers. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzopyran (CHEBI:38444)","1-benzofurans (CHEBI:38830)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Isocoumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}