{"id":2526,"npaid":"NPA002526","original_name":"4β-Acetoxytetrahydrobotryslactone","mol_formula":"C20H30O6","mol_weight":"366.4540","exact_mass":"366.2042","inchikey":"RVXLTRZIAMMATE-JMTSMVSISA-N","smiles":"C[C@@H]1C[C@@H]([C@@H]2C(=C1[C@@H]3C[C@H](C(=O)O3)O)[C@@](CC2(C)C)(C)CO)OC(=O)C","cluster_id":1491,"node_id":1225,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3/t10-,12-,13+,14+,16-,20-/m1/s1","m_plus_h":"367.2115","m_plus_na":"389.1934","origin_reference":{"doi":"10.1021/np020107v","pmid":12444715,"authors":"Colmenares, Ana J.; Duran-Patron, Rosa M.; Hernandez-Galan, Rosario; Collado, Isidro G.","title":"Four new lactones from Botrytis cinerea","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"11","pages":"1724-1726"},"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/np020107v","structure_smiles":"C[C@@H]1C[C@@H]([C@@H]2C(=C1[C@@H]3C[C@H](C(=O)O3)O)[C@@](CC2(C)C)(C)CO)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004428"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},"smiles":"C[C@@H]1C[C@H](OC(C)=O)[C@@H]2C(=C1[C@@H]1C[C@@H](O)C(=O)O1)[C@@](C)(CO)CC2(C)C","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=RVXLTRZIAMMATE-JMTSMVSISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary alcohols","Secondary alcohols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as gamma butyrolactones. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","gamma-lactone (CHEBI:37581)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lactone (CHEBI:25000)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Botryane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}