{"id":10063,"npaid":"NPA010063","original_name":"Pyrenophoric acid","mol_formula":"C15H24O4","mol_weight":"268.3530","exact_mass":"268.1675","inchikey":"MSGLVYRESMKEPC-ZCJFAIRWSA-N","smiles":"C[C@@H]1C[C@H]([C@H](C([C@@H]1/C=C/C(=C\\C(=O)O)/C)(C)C)O)O","cluster_id":4089,"node_id":3041,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O4/c1-9(7-13(17)18)5-6-11-10(2)8-12(16)14(19)15(11,3)4/h5-7,10-12,14,16,19H,8H2,1-4H3,(H,17,18)/b6-5+,9-7-/t10-,11-,12-,14-/m1/s1","m_plus_h":"269.1748","m_plus_na":"291.1567","origin_reference":{"doi":"10.1021/np4009915","pmid":24641210,"authors":"Masi, Marco; Meyer, Susan; Cimmino, Alessio; Andolfi, Anna; Evidente, Antonio","title":"Pyrenophoric acid, a phytotoxic sesquiterpenoid penta-2,4-dienoic acid produced by a potential mycoherbicide, Pyrenophora semeniperda","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"4","pages":"925-930"},"origin_organism":{"id":3908,"type":"Fungus","genus":"Pyrenophora","species":"semeniperda","taxon":{"id":659,"name":"Pyrenophora","rank":"genus","taxon_db":"mycobank","external_id":"4596","ncbi_id":5027,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np4009915","structure_smiles":"C[C@@H]1C[C@H]([C@H](C([C@@H]1/C=C/C(=C\\C(=O)O)/C)(C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012635"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(=C(\\[H])[C@]1([H])[C@]([H])(C)C[C@@]([H])(O)[C@@]([H])(O)C1(C)C)\\C(\\C)=C(\\[H])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=MSGLVYRESMKEPC-ZCJFAIRWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1,2-diols","Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclohexanols","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary alcohols","Sesquiterpenoids","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Cyclofarsesane sesquiterpenoid","Sesquiterpenoid","Medium-chain fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Cyclohexanol","Branched fatty acid","Fatty acyl","Fatty acid","Unsaturated fatty acid","Cyclic alcohol","Secondary alcohol","1,2-diol","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0002647","name":"Cyclohexanols","chemont_id":"CHEMONTID:0002647","description":"Compounds containing an alcohol group attached to a cyclohexane ring."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["medium-chain fatty acid (CHEBI:59554)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","cyclohexanols (CHEBI:23480)","unsaturated fatty acid (CHEBI:27208)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","alcohol (CHEBI:30879)","secondary alcohol (CHEBI:35681)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Apocarotenoids"]}}