{"id":9291,"npaid":"NPA009291","original_name":"4-[(3R,4S)-3-hydroxy-3,7-dimethylocta- 1,6-dienyl(9Z, 12Z)- 9,12-octadecadienoate","mol_formula":"C28H48O3","mol_weight":"432.6890","exact_mass":"432.3603","inchikey":"FFIODWHMPHVNMQ-RCJNOGFCSA-N","smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@@H](CC=C(C)C)[C@@](C)(C=C)O","cluster_id":3756,"node_id":2818,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H48O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)31-26(24-23-25(3)4)28(5,30)7-2/h7,11-12,14-15,23,26,30H,2,6,8-10,13,16-22,24H2,1,3-5H3/b12-11-,15-14-/t26-,28+/m0/s1","m_plus_h":"433.3676","m_plus_na":"455.3495","origin_reference":{"doi":"10.1016/s0031-9422(98)00630-x","pmid":null,"authors":"Ishiyama, Daisuke; Fukushi, Yukiharu; Ohnishi-Kameyama, Mayumi; Nagata, Tadahiro; Mori, Hironobu; Inakuma, Takahiro; Ishiguro, Yukio; Li, Jingxuan; Kawagishi, Hirokazu","title":"Monoterpene-alcohols from a mushroom Dictyophora indusiata","journal":"Phytochemistry","year":1999,"volume":"50","issue":"6","pages":"1053-1056"},"origin_organism":{"id":144,"type":"Fungus","genus":"Dictyophora","species":"indusiata","taxon":{"id":1649,"name":"Dictyophora","rank":"genus","taxon_db":"mycobank","external_id":"19100","ncbi_id":146775,"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":1647,"name":"Phallales","rank":"order","taxon_db":"mycobank","external_id":"90562","ncbi_id":68804},{"id":1648,"name":"Phallaceae","rank":"family","taxon_db":"mycobank","external_id":"81146","ncbi_id":90951}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(98)00630-x","structure_smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@@H](CC=C(C)C)[C@@](C)(C=C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0187605"}],"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(CCCCC)=C(/[H])C\\C([H])=C(\\[H])CCCCCCCC(=O)O[C@@]([H])(CC=C(C)C)[C@](C)(O)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=FFIODWHMPHVNMQ-RCJNOGFCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000504","name":"Lineolic acids and derivatives","chemont_id":"CHEMONTID:0000504","description":"Derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions."},"ancestors":["Acyclic monoterpenoids","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Lineolic acids and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Tertiary alcohols"],"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 lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.","substituents":["Octadecanoid","Monoterpenoid","Acyclic monoterpenoid","Fatty acid ester","Tertiary alcohol","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000504","name":"Lineolic acids and derivatives","chemont_id":"CHEMONTID:0000504","description":"Derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001127","name":"Acyclic monoterpenoids","chemont_id":"CHEMONTID:0001127","description":"Monoterpenes that do not contain a cycle."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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."},{"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":["monoterpenoid (CHEBI:25409)","fatty acid ester (CHEBI:35748)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Acyclic monoterpenoids (PR010201)","Fatty esters (FA07)","Fatty Acyls (FA)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Acyclic monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}