{"id":1156,"npaid":"NPA001156","original_name":"Ganoboninketal C","mol_formula":"C32H46O8","mol_weight":"558.7120","exact_mass":"558.3193","inchikey":"ZDSCEDBLFYKSDB-JXYXQROOSA-N","smiles":"CC[C@]12CC[C@](O1)([C@@]3(O2)CC[C@@]4([C@]35CC(=O)[C@H]6[C@]4([C@H](C[C@H]([C@]6(C)CCC(=O)OC)C(=C)C)OC(=O)C)OC5)C)C","cluster_id":783,"node_id":679,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H46O8/c1-9-30-14-13-28(7,39-30)31(40-30)15-12-27(6)29(31)17-22(34)25-26(5,11-10-24(35)36-8)21(19(2)3)16-23(38-20(4)33)32(25,27)37-18-29/h21,23,25H,2,9-18H2,1,3-8H3/t21-,23-,25+,26-,27+,28-,29+,30-,31-,32-/m0/s1","m_plus_h":"559.3266","m_plus_na":"581.3085","origin_reference":{"doi":"10.1021/np5002863","pmid":25076059,"authors":"Ma, Ke; Ren, Jinwei; Han, Junjie; Bao, Li; Li, Li; Yao, Yijian; Sun, Chen; Zhou, Bing; Liu, Hongwei","title":"Ganoboninketals A-C, antiplasmodial 3,4-seco-27-norlanostane triterpenes from Ganoderma boninense Pat","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"8","pages":"1847-1852"},"origin_organism":{"id":896,"type":"Fungus","genus":"Ganoderma","species":"boninense","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np5002863","structure_smiles":"CC[C@]12CC[C@](O1)([C@@]3(O2)CC[C@@]4([C@]35CC(=O)[C@H]6[C@]4([C@H](C[C@H]([C@]6(C)CCC(=O)OC)C(=C)C)OC(=O)C)OC5)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013130"}],"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":"CC[C@]12CC[C@](C)(O1)[C@]1(CC[C@]3(C)[C@@]11CO[C@]33[C@H](C[C@@H](C(C)=C)[C@](C)(CCC(=O)OC)[C@H]3C(=O)C1)OC(C)=O)O2","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=ZDSCEDBLFYKSDB-JXYXQROOSA-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. These include prostaglandins, thromboxanes, leukotrienes and other oxygenated derivatives, which are produced primarily by three classes of enzymes, cyclooxygenases (COX-1 and COX-2), lipoxygenases (LOX) and cytochrome P450 mono-oxygenases."},"ancestors":["1,3-dioxolanes","Acetals","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Dioxolanes","Eicosanoids","Ethers","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Ketals","Ketones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxepanes","Prenol lipids","Prostaglandins and related compounds","Sesquiterpenoids","Tetrahydrofurans"],"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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.","substituents":["Prostaglandin skeleton","Sesquiterpenoid","Ketal","Fatty acid ester","Oxepane","Dicarboxylic acid or derivatives","Oxane","Meta-dioxolane","Methyl ester","Tetrahydrofuran","Carboxylic acid ester","Ketone","Acetal","Carboxylic acid derivative","Dialkyl ether","Ether","Oxacycle","Organoheterocyclic compound","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organic oxide","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000514","name":"Prostaglandins and related compounds","chemont_id":"CHEMONTID:0000514","description":"Unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquiterpenoid (CHEBI:26658)","oxacycle (CHEBI:38104)","ketal (CHEBI:59777)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","dioxolane (CHEBI:39430)","ketone (CHEBI:17087)","ether (CHEBI:25698)","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)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","icosanoid (CHEBI:23899)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Prostaglandins (FA0301)","Prenol Lipids (PR)","Fatty Acyls (FA)","Eicosanoids (FA03)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}