{"id":10370,"npaid":"NPA010370","original_name":"Mitissimol A oleate","mol_formula":"C33H54O3","mol_weight":"498.7920","exact_mass":"498.4073","inchikey":"VWMWIYJXXDPELX-DUWPFLCLSA-N","smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H]1/C=C(/CC/C=C(/C(=O)/C=C/C1(C)C)\\C)\\C","cluster_id":2447,"node_id":1920,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25+,28-27+,29-23+/t31-/m1/s1","m_plus_h":"499.4146","m_plus_na":"521.3965","origin_reference":{"doi":"10.1021/np060153l","pmid":16989534,"authors":"Luo, Du-Qiang; Gao, Yuan; Gao, Jin-Ming; Wang, Fei; Yang, Xiao-Long; Liu, Ji-Kai","title":"Humulane-type sesquiterpenoids from the mushroom Lactarius mitissimus","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"9","pages":"1354-1357"},"origin_organism":{"id":689,"type":"Fungus","genus":"Lactarius","species":"mitissimus","taxon":{"id":1505,"name":"Lactarius","rank":"genus","taxon_db":"mycobank","external_id":"17895","ncbi_id":34444,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1504,"name":"Russulaceae","rank":"family","taxon_db":"mycobank","external_id":"81358","ncbi_id":5401}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np060153l","structure_smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H]1/C=C(/CC/C=C(/C(=O)/C=C/C1(C)C)\\C)\\C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006578"},{"external_db_name":"npmrd","external_db_code":"NP0147794"}],"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":"CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@@H]1\\C=C(C)\\CC\\C=C(C)\\C(=O)\\C=C\\C1(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=VWMWIYJXXDPELX-DUWPFLCLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids"],"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":["Humulane sesquiterpenoid","Sesquiterpenoid","Fatty acid ester","Fatty acyl","Cyclic ketone","Ketone","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homomonocyclic 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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid ester (CHEBI:35748)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Humulane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}