{"id":7815,"npaid":"NPA007815","original_name":"Thiopalmyrone","mol_formula":"C7H10O3S","mol_weight":"174.2210","exact_mass":"174.0351","inchikey":"LDZGBXIHQQUFKM-ZCFIWIBFSA-N","smiles":"COC1=CC(=O)S[C@H](C1)CO","cluster_id":3441,"node_id":2601,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H10O3S/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1","m_plus_h":"175.0424","m_plus_na":"197.0243","origin_reference":{"doi":"10.1021/np200106b","pmid":21473610,"authors":"Pereira, Alban R.; Etzbach, Lena; Engene, Niclas; Mueller, Rolf; Gerwick, William H.","title":"Molluscicidal metabolites from an assemblage of Palmyra Atoll cyanobacteria","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"5","pages":"1175-1181"},"origin_organism":{"id":2500,"type":"Bacterium","genus":"Hormoscilla","species":"sp.","taxon":{"id":485,"name":"Hormoscilla","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":881023,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":484,"name":"Gomontiellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892255}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200106b","structure_smiles":"COC1=CC(=O)S[C@H](C1)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009907"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001895","name":"Thiopyrans","chemont_id":"CHEMONTID:0001895","description":"Compounds containing a six-member aliphatic heterocycle made up of one sulfur atom and five carbon atoms."},"smiles":"COC1=CC(=O)S[C@@H](CO)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=LDZGBXIHQQUFKM-ZCFIWIBFSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbonyl compounds","Carbothioic S-lactones","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Primary alcohols","Thiocarboxylic acids and derivatives","Thioesters","Thiopyrans","Vinylogous esters"],"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 thiopyrans. These are compounds containing a six-member aliphatic heterocycle made up of one sulfur atom and five carbon atoms.","substituents":["Thiopyran","Vinylogous ester","Carbothioic s-lactone","Thiocarboxylic acid ester","Thiocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001895","name":"Thiopyrans","chemont_id":"CHEMONTID:0001895","description":"Compounds containing a six-member aliphatic heterocycle made up of one sulfur atom and five carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003873","name":"Carbothioic S-lactones","chemont_id":"CHEMONTID:0003873","description":"Cyclic organosulfur compounds with the general structure RC(=O)SR', R-R' = organyl group, where the central atom is part of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001200","name":"Thioesters","chemont_id":"CHEMONTID:0001200","description":"Organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},{"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 heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:67607","annotations":["organosulfur heterocyclic compound"]}],"predicted_chebi_terms":["enone (CHEBI:51689)","enol ether (CHEBI:47985)","thiocarboxylic ester (CHEBI:26959)","organooxygen compound (CHEBI:36963)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic heteromonocyclic ring (CHEBI:52849)","organosulfur heterocyclic compound (CHEBI:38106)","chemical entity (CHEBI:24431)","thiocarboxylic acid (CHEBI:33307)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}