{"id":7019,"npaid":"NPA007019","original_name":"Zaragozic acid D","mol_formula":"C34H46O14","mol_weight":"678.7280","exact_mass":"678.2888","inchikey":"CGQGIYLITCUENM-FNYWOIRSSA-N","smiles":"CCCCCCCC(=O)O[C@@H]1[C@H](C2(O[C@@H]([C@](C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC[C@H]([C@H](C)C/C=C/C3=CC=CC=C3)OC(=O)C)O","cluster_id":105,"node_id":100,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32?,33-,34?/m1/s1","m_plus_h":"679.2961","m_plus_na":"701.2780","origin_reference":{"doi":"10.1021/np50101a009","pmid":8289063,"authors":"Dufresne, C; Wilson, K E; Singh, S B; Zink, D L; Bergstrom, J D; Rew, D; Polishook, J D; Meinz, M; Huang, L; Silverman, K C","title":"Zaragozic acids D and D2: potent inhibitors of squalene synthase and of Ras farnesyl-protein transferase","journal":"Journal of Natural Products","year":1993,"volume":"56","issue":"11","pages":"1923-1929"},"origin_organism":{"id":115,"type":"Fungus","genus":"Amauroascus","species":"niger","taxon":{"id":1215,"name":"Amauroascus","rank":"genus","taxon_db":"mycobank","external_id":"152","ncbi_id":37236,"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":1213,"name":"Onygenales","rank":"order","taxon_db":"mycobank","external_id":"90487","ncbi_id":33183},{"id":1214,"name":"Onygenaceae","rank":"family","taxon_db":"mycobank","external_id":"701074","ncbi_id":33184}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50101a009","structure_smiles":"CCCCCCCC(=O)O[C@@H]1[C@H](C2(O[C@@H]([C@](C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC[C@H]([C@H](C)C/C=C/C3=CC=CC=C3)OC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022847"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CCCCCCCC(=O)O[C@@H]1[C@@H](O)C2(CCC[C@@H](OC(C)=O)[C@H](C)C\\C=C\\c3ccccc3)OC1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O","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=CGQGIYLITCUENM-FNYWOIRSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002995","name":"Pentacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002995","description":"Carboxylic acids containing exactly five carboxyl groups."},"ancestors":["1,3-dioxanes","Acetals","Alcohols and polyols","Alpha hydroxy acids and derivatives","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dioxanes","Ethers","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketals","Lipids and lipid-like molecules","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Pentacarboxylic acids and derivatives","Secondary alcohols","Styrenes","Tertiary alcohols","Tetrahydrofurans"],"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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.","substituents":["Pentacarboxylic acid or derivatives","Styrene","Fatty acid ester","Ketal","Oxepane","Meta-dioxane","Alpha-hydroxy acid","Monocyclic benzene moiety","Hydroxy acid","Monosaccharide","Benzenoid","Fatty acyl","Tertiary alcohol","Tetrahydrofuran","Carboxylic acid ester","Secondary alcohol","Acetal","Carboxylic acid","Oxacycle","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organic oxygen compound","Alcohol","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002995","name":"Pentacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002995","description":"Carboxylic acids containing exactly five carboxyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001314","name":"1,3-dioxanes","chemont_id":"CHEMONTID:0001314","description":"Organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","oxacycle (CHEBI:38104)","fatty acid ester (CHEBI:35748)","ketal (CHEBI:59777)","dioxanes (CHEBI:46926)","hydroxy monocarboxylic acid (CHEBI:35868)","monosaccharide (CHEBI:35381)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","acetal (CHEBI:59769)","hydroxy carboxylic acid (CHEBI:24669)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}