{"id":8390,"npaid":"NPA008390","original_name":"Salinipostin J","mol_formula":"C22H39O6P","mol_weight":"430.5220","exact_mass":"430.2484","inchikey":"YSWXFQGDHAFOMX-ADXZGYQBSA-N","smiles":"CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(O1)CC","cluster_id":161,"node_id":152,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H39O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-19-17-25-22(23)21(19)20(4-2)28-29/h19H,3-18H2,1-2H3/t19-,29+/m0/s1","m_plus_h":"431.2557","m_plus_na":"453.2376","origin_reference":{"doi":"10.1021/jo5024409","pmid":25584395,"authors":"Schulze, Christopher J.; Navarro, Gabriel; Ebert, Daniel; DeRisi, Joseph; Linington, Roger G.","title":"Salinipostins A-K, Long-Chain Bicyclic Phosphotriesters as a Potent and Selective Antimalarial Chemotype","journal":"Journal of Organic Chemistry","year":2015,"volume":"80","issue":"3","pages":"1312-1320"},"origin_organism":{"id":175,"type":"Bacterium","genus":"Salinispora","species":"sp.","taxon":{"id":255,"name":"Salinispora","rank":"genus","taxon_db":"lpsn","external_id":"516542","ncbi_id":168694,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo5024409","structure_smiles":"CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(O1)CC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001458"},{"external_db_name":"npmrd","external_db_code":"NP0013689"}],"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":"[H][C@@]12COC(=O)C1=C(CC)O[P@](=O)(OCCCCCCCCCCCCCC)OC2","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=YSWXFQGDHAFOMX-ADXZGYQBSA-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":["Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic phosphoric acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phosphate esters","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. These are 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.","substituents":["Phosphoric acid ester","Organic phosphoric acid derivative","Gamma butyrolactone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tetrahydrofuran","Carboxylic acid ester","Oxacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000408","name":"Phosphate esters","chemont_id":"CHEMONTID:0000408","description":"Organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N,  or halogen atom; R3 = organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phosphoric ester (CHEBI:37734)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","gamma-lactone (CHEBI:37581)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","phosphoric acid derivative (CHEBI:26079)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lactone (CHEBI:25000)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Long-Chain Bicyclic Phosphotriester"],"pathway_results":["Fatty acids"],"superclass_results":["Glycerophospholipids"]}}