{"id":18004,"npaid":"NPA018004","original_name":"Botcinic acid","mol_formula":"C20H34O8","mol_weight":"402.4840","exact_mass":"402.2254","inchikey":"XGNHXARWXKZZNY-HZVPPPABSA-N","smiles":"CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@](O[C@H]1C)(C)[C@H]([C@@H](C)C(=O)O)O)O)C)O","cluster_id":2255,"node_id":1786,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H34O8/c1-6-7-8-14(21)9-10-15(22)27-16-11(2)17(23)20(5,28-13(16)4)18(24)12(3)19(25)26/h9-14,16-18,21,23-24H,6-8H2,1-5H3,(H,25,26)/b10-9+/t11-,12-,13+,14+,16-,17+,18+,20+/m1/s1","m_plus_h":"403.2327","m_plus_na":"425.2146","origin_reference":{"doi":"10.1021/np060071x","pmid":16643065,"authors":"Tani, H.; Koshino, H.; Sakuno, E.; Cutler, H. G.; Nakajima, H.","title":"Botcinins E and F and Botcinolide from Botrytis cinerea and Structural Revision of Botcinolides","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"4","pages":"722-725"},"origin_organism":{"id":271,"type":"Fungus","genus":"Botrytis","species":"cinerea","taxon":{"id":1164,"name":"Botrytis","rank":"genus","taxon_db":"mycobank","external_id":"7435","ncbi_id":33196,"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":1162,"name":"Sclerotiniaceae","rank":"family","taxon_db":"mycobank","external_id":"81363","ncbi_id":28983}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np060071x","structure_smiles":"CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@](O[C@H]1C)(C)[C@H]([C@@H](C)C(=O)O)O)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001243"},{"external_db_name":"npmrd","external_db_code":"NP0006331"}],"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":"CCCC[C@H](O)\\C=C\\C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(O)=O)[C@@H](O)[C@@H]1C","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=XGNHXARWXKZZNY-HZVPPPABSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Secondary alcohols"],"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 beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.","substituents":["Beta-hydroxy acid","Fatty acid ester","Dicarboxylic acid or derivatives","Fatty acyl","Oxane","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Ether","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Hydrocarbon derivative","Carbonyl group","Alcohol","Organooxygen compound","Organic oxide","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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/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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","3-hydroxy carboxylic acid (CHEBI:61355)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","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)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}