{"id":14804,"npaid":"NPA014804","original_name":"(1S,2S,4aR,6S,8-S,8aS,3′S,5′R,2′′S)-methyl 1,2,4a,5,6,7,8,8a-octahydro-3′,5′-dihydroxy-2,6-dimethyl-8-[(2-methyl-1-oxobutyl)oxy]-1-naphthaleneheptanoate","mol_formula":"C25H40O6","mol_weight":"436.5890","exact_mass":"436.2825","inchikey":"VMFMWORUCARLEW-PNFAOAAFSA-N","smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OC)O)O)C","cluster_id":1574,"node_id":1291,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H40O6/c1-6-16(3)25(29)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(26)13-20(27)14-23(28)30-5/h7-8,11,15-17,19-22,24,26-27H,6,9-10,12-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,24-/m0/s1","m_plus_h":"437.2898","m_plus_na":"459.2717","origin_reference":{"doi":"10.1021/jf203579f","pmid":22224625,"authors":"Zhu, Lin; Yau, Lee-Fong; Lu, Jing-Guang; Zhu, Guo-Yuan; Wang, Jing-Rong; Han, Quan-Bin; Hsiao, Wen-Luan; Jiang, Zhi-Hong","title":"Cytotoxic dehydromonacolins from red yeast rice","journal":"Journal of Agricultural and Food Chemistry","year":2012,"volume":"60","issue":"4","pages":"934-939"},"origin_organism":{"id":1166,"type":"Fungus","genus":"Monascus","species":"purpureus","taxon":{"id":1254,"name":"Monascus","rank":"genus","taxon_db":"mycobank","external_id":"3247","ncbi_id":5097,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1252,"name":"Monascaceae","rank":"family","taxon_db":"mycobank","external_id":"81018","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jf203579f","structure_smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OC)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010543"}],"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@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@@H]12","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=VMFMWORUCARLEW-PNFAOAAFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["Alcohols and polyols","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty acid methyl esters","Fatty alcohols","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.","substituents":["Fatty alcohol","Beta-hydroxy acid","Fatty acid ester","Fatty acid methyl ester","Dicarboxylic acid or derivatives","Hydroxy acid","Methyl ester","Secondary alcohol","Carboxylic acid ester","Carboxylic acid derivative","Alcohol","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003417","name":"Fatty acid methyl esters","chemont_id":"CHEMONTID:0003417","description":"Compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid methyl ester (CHEBI:4986)","3-hydroxy carboxylic acid (CHEBI:61355)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","fatty acid ester (CHEBI:35748)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","carboxylic acid (CHEBI:33575)","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":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Monacolins and Monacolin derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}