{"id":19078,"npaid":"NPA019078","original_name":"Tricladolide B","mol_formula":"C13H16O4","mol_weight":"236.2670","exact_mass":"236.1049","inchikey":"YYVDIYHSDASGBV-KQQUZDAGSA-N","smiles":"CC1=C(C(=O)OC1=O)/C=C/CCC/C=C/CO","cluster_id":1668,"node_id":1362,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3/b7-5+,8-6+","m_plus_h":"237.1122","m_plus_na":"259.0941","origin_reference":{"doi":"10.1021/np500773s","pmid":25875311,"authors":"Han, Chunguang; Furukawa, Hiroyuki; Tomura, Tomohiko; Fudou, Ryosuke; Kaida, Kenichi; Choi, Bong-Keun; Imokawa, Genji; Ojika, Makoto","title":"Bioactive maleic anhydrides and related diacids from the aquatic hyphomycete Tricladium castaneicola","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"639-644"},"origin_organism":{"id":1847,"type":"Fungus","genus":"Tricladium","species":"castaneicola","taxon":{"id":1159,"name":"Tricladium","rank":"genus","taxon_db":"mycobank","external_id":"10306","ncbi_id":223899,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1155,"name":"Helotiaceae","rank":"family","taxon_db":"mycobank","external_id":"80845","ncbi_id":5181}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500773s","structure_smiles":"CC1=C(C(=O)OC1=O)/C=C/CCC/C=C/CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014051"}],"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":"CC1=C(\\C=C\\CCC\\C=C\\CO)C(=O)OC1=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=YYVDIYHSDASGBV-KQQUZDAGSA-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","Butenolides","Carbonyl compounds","Carboxylic acid anhydrides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dihydrofurans","Fatty Acyls","Fatty alcohols","Furanones","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary 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","2-furanone","Dicarboxylic acid or derivatives","Carboxylic acid anhydride","Dihydrofuran","Carboxylic acid derivative","Organoheterocyclic compound","Oxacycle","Primary alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Aliphatic heteromonocyclic 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/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/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001240","name":"Carboxylic acid anhydrides","chemont_id":"CHEMONTID:0001240","description":"Carboxylic acid derivatives two carbonyl groups where the carbon atoms are both linked to the same oxygen atom."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","butenolide (CHEBI:50523)","carboxylic anhydride (CHEBI:35873)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}