{"id":22106,"npaid":"NPA022106","original_name":"Ostalactone A","mol_formula":"C12H16O4","mol_weight":"224.2560","exact_mass":"224.1049","inchikey":"VGNVWIDTLMLHBU-MJRMITDOSA-N","smiles":"C/C(=C\\C[C@@]12C=C(C[C@@H]1OC2=O)CO)/CO","cluster_id":3816,"node_id":2860,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3/b8-2+/t10-,12+/m0/s1","m_plus_h":"225.1122","m_plus_na":"247.0941","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00647","pmid":28006918,"authors":"Kang, Hahk-Soo; Kim, Jong-Pyung","title":"Ostalactones A-C, β- and ε-Lactones with Lipase Inhibitory Activity from the Cultured Basidiomycete Stereum ostrea","journal":"Journal of Natural Products","year":2016,"volume":"79","issue":"12","pages":"3148-3151"},"origin_organism":{"id":2504,"type":"Fungus","genus":"Stereum","species":"ostrea","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00647","structure_smiles":"C/C(=C\\C[C@@]12C=C(C[C@@H]1OC2=O)CO)/CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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(CO)=C/C[C@@]12C=C(CO)C[C@@H]1OC2=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=VGNVWIDTLMLHBU-MJRMITDOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},"ancestors":["Alcohols and polyols","Beta propiolactones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxetanes","Primary alcohols"],"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 beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).","substituents":["Beta_propiolactone","Oxetane","Carboxylic acid ester","Oxacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxetanes (CHEBI:38784)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","beta-lactone (CHEBI:49043)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","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)","lactone (CHEBI:25000)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}