{"id":12897,"npaid":"NPA012897","original_name":"Ganoboninketal A","mol_formula":"C32H46O7","mol_weight":"542.7130","exact_mass":"542.3244","inchikey":"ZYNKTKAKQHBMHK-ARJQYETKSA-N","smiles":"CC[C@]12CC[C@](O1)([C@H]3CC[C@@]4([C@@]3(CC(=O)C5=C4[C@H](C[C@H]([C@]5(C)CCC(=O)OC)C(=C)C)OC(=O)C)CO2)C)C","cluster_id":889,"node_id":770,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H46O7/c1-9-32-15-14-30(7,39-32)24-10-13-29(6)27-23(38-20(4)33)16-21(19(2)3)28(5,12-11-25(35)36-8)26(27)22(34)17-31(24,29)18-37-32/h21,23-24H,2,9-18H2,1,3-8H3/t21-,23-,24+,28-,29-,30-,31-,32+/m0/s1","m_plus_h":"543.3317","m_plus_na":"565.3136","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@H]3CC[C@@]4([C@@]3(CC(=O)C5=C4[C@H](C[C@H]([C@]5(C)CCC(=O)OC)C(=C)C)OC(=O)C)CO2)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013128"}],"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":"CC[C@]12CC[C@](C)(O1)[C@H]1CC[C@@]3(C)C4=C(C(=O)C[C@]13CO2)[C@@](C)(CCC(=O)OC)[C@@H](C[C@@H]4OC(C)=O)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=ZYNKTKAKQHBMHK-ARJQYETKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1,3-dioxepanes","Acetals","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Dioxepanes","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","Prenol lipids","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","1,3-dioxepane","Ketal","Cyclohexenone","Dioxepane","Fatty acid ester","Dicarboxylic acid or derivatives","Fatty acyl","Methyl ester","Tetrahydrofuran","Carboxylic acid ester","Ketone","Acetal","Oxacycle","Carboxylic acid derivative","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002945","name":"1,3-dioxepanes","chemont_id":"CHEMONTID:0002945","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively."},{"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. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/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":["ketal (CHEBI:59777)","fatty acid ester (CHEBI:35748)","cyclohexenones (CHEBI:48953)","oxacycle (CHEBI:38104)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","lipid (CHEBI:18059)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}