{"id":18102,"npaid":"NPA018102","original_name":"Compactin","mol_formula":"C23H36O6","mol_weight":"408.5350","exact_mass":"408.2512","inchikey":"BOZILQFLQYBIIY-INTXDZFKSA-N","smiles":"CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O","cluster_id":1574,"node_id":1291,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1","m_plus_h":"409.2585","m_plus_na":"431.2404","origin_reference":{"doi":"10.1039/p19760001165","pmid":null,"authors":"Brown, Allan G; Smale, Terry C; King, Trevor J; Hasenkamp, Rainer; Thompson, Ronald H","title":"Crystal and molecular structure of compactin, a new antifungal metabolite from Penicillium brevicompactum","journal":"Journal of the Chemical Society, Perkin Transactions 1","year":1976,"volume":null,"issue":"11","pages":"1165-1170"},"origin_organism":{"id":2514,"type":"Fungus","genus":"Eupenicillium","species":"javanicum","taxon":{"id":1245,"name":"Eupenicillium","rank":"genus","taxon_db":"mycobank","external_id":"1933","ncbi_id":null,"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":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":["10.1021/jm00393a030","10.1021/ja00279a041"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/p19760001165","structure_smiles":"CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000039"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685748%3%(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685749%3%(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685750%3%(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000849268%NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-%1!CCMSLIB00000849271%NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-%1!CCMSLIB00000849273%NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-%1!CCMSLIB00000850280%NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968444%Suspect related to NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)- (predicted molecular formula: C19H30N6O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968445%Suspect related to NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)- (predicted molecular formula: C23H34O6) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968446%Suspect related to NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)- (predicted molecular formula: C24H38O6) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685747%3%(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128648%Suspect related to NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)- (predicted molecular formula SIRIUS: C23H34O6 / BUDDY: C23H34O6) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128649%Suspect related to NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)- (predicted molecular formula SIRIUS: C24H38O6 / BUDDY: C24H38O6) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128647%Suspect related to NCGC00169628-03_C23H36O6_1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)- (predicted molecular formula SIRIUS: C19H30N6O3 / BUDDY: C23H34O5) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0293972"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=BOZILQFLQYBIIY-INTXDZFKSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000472","name":"Hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000472","description":"Compounds comprising one or more hydroxy acid groups."},"smiles":"CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[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=BOZILQFLQYBIIY-INTXDZFKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000299","name":"Medium-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000299","description":"Hydroxy acids with a 6 to 12 carbon atoms long side chain."},"ancestors":["Alcohols and polyols","Beta hydroxy acids and derivatives","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty acids and conjugates","Fatty alcohols","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Medium-chain hydroxy acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.","substituents":["Fatty alcohol","Medium-chain hydroxy acid","Medium-chain fatty acid","Beta-hydroxy acid","Branched fatty acid","Hydroxy fatty acid","Fatty acid ester","Fatty acyl","Dicarboxylic acid or derivatives","Secondary alcohol","Carboxylic acid ester","Carboxylic acid derivative","Carboxylic acid","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Carbonyl group","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000299","name":"Medium-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000299","description":"Hydroxy acids with a 6 to 12 carbon atoms long side chain."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"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/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":["aliphatic alcohol (CHEBI:2571)","medium-chain fatty acid (CHEBI:59554)","hydroxy fatty acid (CHEBI:24654)","fatty acid ester (CHEBI:35748)","branched-chain fatty acid (CHEBI:35819)","3-hydroxy carboxylic acid (CHEBI:61355)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","hydroxy carboxylic acid (CHEBI:24669)","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 alcohols (FA05)","Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Fatty esters (FA07)","Branched fatty acids (FA0102)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Monacolins and Monacolin derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}