{"id":22579,"npaid":"NPA022579","original_name":"Microporenic acid E","mol_formula":"C21H32O7","mol_weight":"396.4800","exact_mass":"396.2148","inchikey":"WNCOHPCRBBRDAX-KSTWPOFPSA-N","smiles":"CC(=CCC/C(=C/CC/C(=C/CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)/C)/C)C","cluster_id":6945,"node_id":4794,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H32O7/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/b15-9+,16-11+/t17-,19+/m0/s1","m_plus_h":"397.2221","m_plus_na":"419.2040","origin_reference":{"doi":"10.1021/acs.jnatprod.7b00764","pmid":29489350,"authors":"Chepkirui, Clara; Yuyama, Kamila T.; Wanga, Lucy A.; Decock, Cony; Matasyoh, Josphat C.; Abraham, Wolf-Rainer; Stadler, Marc","title":"Microporenic Acids A-G, Biofilm Inhibitors, and Antimicrobial Agents from the Basidiomycete Microporus Species","journal":"Journal of Natural Products","year":2018,"volume":"81","issue":"4","pages":"778-784"},"origin_organism":{"id":7396,"type":"Fungus","genus":"Microporus","species":"sp.","taxon":{"id":1563,"name":"Microporus","rank":"genus","taxon_db":"mycobank","external_id":"18063","ncbi_id":158311,"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":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.7b00764","structure_smiles":"CC(=CCC/C(=C/CC/C(=C/CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)/C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017689"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(CC\\C(C)=C(/[H])CO[C@@]([H])(C(O)=O)[C@]([H])(CC(O)=O)C(O)=O)=C(\\C)CCC=C(C)C","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=WNCOHPCRBBRDAX-KSTWPOFPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as sesquiterpenoids. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","monosaccharide (CHEBI:35381)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Phytane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}