{"id":1445,"npaid":"NPA001445","original_name":"Dorrigocin A","mol_formula":"C27H41NO8","mol_weight":"507.6240","exact_mass":"507.2832","inchikey":"HJCZOTBHYAPUHT-XHOLQODBSA-N","smiles":"CC(/C=C(\\C)/C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(/C=C/CC/C=C/C(=O)O)OC)O","cluster_id":945,"node_id":813,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+","m_plus_h":"508.2905","m_plus_na":"530.2724","origin_reference":{"doi":"10.7164/antibiotics.47.870","pmid":7928672,"authors":"Hochlowski; Whittern; Hill; McAlpine","title":"Dorrigocins: Novel antifungal antibiotics that change the morphology of ras-transformed NIH/3T3 cells to that of normal cells. II. Isolation and elucidation of structures","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"8","pages":"870-874"},"origin_organism":{"id":1068,"type":"Bacterium","genus":"Streptomyces","species":"platensis subsp. rosaceus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.47.870","structure_smiles":"CC(/C=C(\\C)/C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(/C=C/CC/C=C/C(=O)O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000177"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685155%3%(2E,6E,11E)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685156%3%(2E,6E,11E)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685157%3%(2E,6E,11E)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685158%3%(2E,6E,11E)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic&acid"},{"external_db_name":"npmrd","external_db_code":"NP0022555"}],"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":"COC(\\C=C\\CC\\C=C\\C(O)=O)C(O)C(C)\\C=C(/C)C(O)C(C)C(=O)CCCC1CC(=O)NC(=O)C1","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=HJCZOTBHYAPUHT-XHOLQODBSA-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":["Alcohols and polyols","Amino fatty acids","Azacyclic compounds","Beta-hydroxy ketones","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Dialkyl ethers","Dicarboximides","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lactams","Lineolic acids and derivatives","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","N-unsubstituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperidinediones","Piperidines","Piperidinones","Secondary alcohols","Unsaturated fatty acids"],"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","Long-chain fatty acid","Piperidinedione","Amino fatty acid","Branched fatty acid","Delta-lactam","Heterocyclic fatty acid","Hydroxy fatty acid","Piperidinone","Methyl-branched fatty acid","Fatty acid","Piperidine","Unsaturated fatty acid","Beta-hydroxy ketone","Carboxylic acid imide","Dicarboximide","Carboxylic acid imide, n-unsubstituted","Secondary alcohol","Ketone","Lactam","Azacycle","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organoheterocyclic compound","Organonitrogen compound","Alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic nitrogen compound","Organic oxygen compound","Aliphatic heteromonocyclic 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/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001582","name":"Piperidinediones","chemont_id":"CHEMONTID:0001582","description":"Compounds containing a piperidine ring which bears two ketones."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"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/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001659","name":"N-unsubstituted carboxylic acid imides","chemont_id":"CHEMONTID:0001659","description":"Compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl)."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["long-chain fatty acid (CHEBI:15904)","piperidones (CHEBI:48589)","amino fatty acid (CHEBI:59650)","delta-lactam (CHEBI:77727)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","beta-hydroxy ketone (CHEBI:55380)","dicarboximide (CHEBI:35356)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","ether (CHEBI:25698)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Amino fatty acids (FA0110)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Piperidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Lysine alkaloids"]}}