{"id":6455,"npaid":"NPA006455","original_name":"Tricladic acid A","mol_formula":"C13H20O5","mol_weight":"256.2980","exact_mass":"256.1311","inchikey":"RBLYAPNDAMIDCY-FJUNDMEASA-N","smiles":"C=C(C(=O)O)/C(=C\\CCCCC[C@@H](C)O)C(=O)O","cluster_id":2997,"node_id":2293,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H20O5/c1-9(14)7-5-3-4-6-8-11(13(17)18)10(2)12(15)16/h8-9,14H,2-7H2,1H3,(H,15,16)(H,17,18)/b11-8+/t9-/m1/s1","m_plus_h":"257.1384","m_plus_na":"279.1203","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":[{"reference_doi":"10.1016/j.tet.2019.130717","structure_smiles":"C=C(C(=O)O)/C(=C\\CCCCC[C@@H](C)O)C(=O)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/np500773s","structure_smiles":"CC(CCCCC/C=C(\\C(=C)C(=O)O)/C(=O)O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1016/j.tet.2019.130717","structure_smiles":"C=C(C(=O)O)/C(=C\\CCCCC[C@@H](C)O)C(=O)O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014047"}],"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":"[H]\\C(CCCCCC(C)O)=C(/C(O)=O)C(=C)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=RBLYAPNDAMIDCY-DHZHZOJOSA-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","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Medium-chain hydroxy acids and derivatives","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols","Unsaturated fatty acids"],"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":["Medium-chain hydroxy acid","Medium-chain fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Branched fatty acid","Fatty acyl","Fatty acid","Unsaturated fatty acid","Dicarboxylic acid or derivatives","Secondary alcohol","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic acyclic 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/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/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/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/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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["medium-chain fatty acid (CHEBI:59554)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","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)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","hydroxy carboxylic acid (CHEBI:24669)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Dicarboxylic acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}