{"id":24295,"npaid":"NPA024295","original_name":"Cyclohelminthol Y3","mol_formula":"C42H45Cl2NO11","mol_weight":"810.7240","exact_mass":"809.2370","inchikey":"FTGIVFUQJMQYFE-INWVDRSPSA-N","smiles":"CCCCCC[C@@]12C(=O)NC(=O)[C@@]1([C@]23C(=O)C(=C(C3=O)Cl)[C@@H]4[C@H]([C@@]45C(=O)C(=C(C5=O)Cl)/C=C/C)C)C(=O)[C@H]6[C@@H]7[C@H](C[C@H](C[C@H]7C[C@@]6(C(=O)/C=C/C)O)C(=O)O)C","cluster_id":7418,"node_id":5075,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H45Cl2NO11/c1-6-9-10-11-14-39-36(54)45-37(55)42(39,32(49)27-24-18(4)15-20(35(52)53)16-21(24)17-38(27,56)23(46)13-8-3)41(39)31(48)25(29(44)34(41)51)26-19(5)40(26)30(47)22(12-7-2)28(43)33(40)50/h7-8,12-13,18-21,24,26-27,56H,6,9-11,14-17H2,1-5H3,(H,52,53)(H,45,54,55)/b12-7+,13-8+/t18-,19+,20+,21-,24+,26-,27+,38-,39-,40-,41-,42-/m0/s1","m_plus_h":"810.2443","m_plus_na":"832.2262","origin_reference":{"doi":"10.1021/acs.joc.8b00727","pmid":29719958,"authors":"Tanaka, Shizuya; Tanaka, Kazuaki; Maeda, Hayato; Hashimoto, Masaru","title":"Cyclohelminthols Y1-Y4 Metabolites Possessing Two Spirocyclopropanes in Their Structure","journal":"Journal of Organic Chemistry","year":2018,"volume":"83","issue":"10","pages":"5688-5697"},"origin_organism":{"id":2651,"type":"Fungus","genus":"Helminthosporium","species":"velutinum yone96","taxon":{"id":703,"name":"Helminthosporium","rank":"genus","taxon_db":"mycobank","external_id":"8495","ncbi_id":58127,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":702,"name":"Massarinaceae","rank":"family","taxon_db":"mycobank","external_id":"80979","ncbi_id":290882}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.joc.8b00727","structure_smiles":"CCCCCC[C@@]12C(=O)NC(=O)[C@@]1([C@]23C(=O)C(=C(C3=O)Cl)[C@@H]4[C@H]([C@@]45C(=O)C(=C(C5=O)Cl)/C=C/C)C)C(=O)[C@H]6[C@@H]7[C@H](C[C@H](C[C@H]7C[C@@]6(C(=O)/C=C/C)O)C(=O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018031"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"[H]\\C(C)=C(\\[H])C(=O)[C@@]1(O)C[C@]2([H])C[C@@]([H])(C[C@]([H])(C)[C@@]2([H])[C@]1([H])C(=O)[C@]12C(=O)N=C(O)[C@@]1(CCCCCC)[C@]21C(=O)C(Cl)=C(C1=O)[C@]1([H])[C@@]([H])(C)[C@]11C(=O)C(Cl)=C(\\C([H])=C(/[H])C)C1=O)C(O)=O","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=FTGIVFUQJMQYFE-INWVDRSPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000513","name":"Eicosanoids","chemont_id":"CHEMONTID:0000513","description":"Unsaturated C20 fatty acids or skeletally related compounds. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","tetrahydropyridine (CHEBI:26921)","organohalogen compound (CHEBI:36684)","tertiary alcohol (CHEBI:26878)","pyrroline (CHEBI:23763)","enone (CHEBI:51689)","ketone (CHEBI:17087)","organochlorine compound (CHEBI:36683)","olefinic compound (CHEBI:78840)","N-acylimine (CHEBI:51517)","organic hydroxy compound (CHEBI:33822)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","chloroalkene (CHEBI:36387)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","prostanoid (CHEBI:26347)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","alpha,beta-unsaturated ketone (CHEBI:51721)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","icosanoid (CHEBI:23899)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prostaglandins (FA0301)","Prenol Lipids (PR)","Fatty Acyls (FA)","Eicosanoids (FA03)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}