{"id":5959,"npaid":"NPA005959","original_name":"MKN-003C","mol_formula":"C13H22O3","mol_weight":"226.3160","exact_mass":"226.1569","inchikey":"SYVFGLXUEAXFAP-UHFFFAOYSA-N","smiles":"CCC(C)(CCCCCC1C=CC(=O)O1)O","cluster_id":1669,"node_id":1363,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3","m_plus_h":"227.1642","m_plus_na":"249.1461","origin_reference":{"doi":"10.1021/np000599g","pmid":11374972,"authors":"Cho, K W; Lee, H S; Rho, J R; Kim, T S; Mo, S J; Shin, J","title":"New lactone-containing metabolites from a marine-derived bacterium of the genus Streptomyces.","journal":"Journal of Natural Products","year":2001,"volume":"64","issue":"5","pages":"664-667"},"origin_organism":{"id":1560,"type":"Bacterium","genus":"Streptomyces","species":"sp. (Isolate M02750)","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000599g","structure_smiles":"CCC(C)(CCCCCC1C=CC(=O)O1)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847698%NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one%1!CCMSLIB00000847699%NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one%1"},{"external_db_name":"npmrd","external_db_code":"NP0003687"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},"smiles":"CCC(C)(O)CCCCCC1OC(=O)C=C1","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=SYVFGLXUEAXFAP-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001982","name":"Furanones","chemont_id":"CHEMONTID:0001982","description":"Compounds containing a furan ring bearing a ketone group."},"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tertiary 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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.","substituents":["2-furanone","Tertiary alcohol","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Oxacycle","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organooxygen compound","Organic oxygen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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."},{"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/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":["tertiary alcohol (CHEBI:26878)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","butenolide (CHEBI:50523)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}