{"id":32923,"npaid":"NPA032923","original_name":"Thiolactomycin IV","mol_formula":"C13H18O2S","mol_weight":"238.3520","exact_mass":"238.1028","inchikey":"GUYLXXKTXNVUKW-CMDGGOBGSA-N","smiles":"C=C/C(C)=C/C1(CC)SC(=O)C(CC)=C1O","cluster_id":3202,"node_id":2435,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H18O2S/c1-5-9(4)8-13(7-3)11(14)10(6-2)12(15)16-13/h5,8,14H,1,6-7H2,2-4H3/b9-8+","m_plus_h":"239.1101","m_plus_na":"261.0920","origin_reference":{"doi":"10.1038/s41587-019-0241-9","pmid":31501558,"authors":"Culp, Elizabeth J.; Yim, Grace; Waglechner, Nicholas; Wang, Wenliang; Pawlowski, Andrew C.; Wright, Gerard D.","title":"Hidden antibiotics in actinomycetes can be identified by inactivation of gene clusters for common antibiotics","journal":"Nature Biotechnology","year":2019,"volume":"37","issue":"10","pages":"1149-1154"},"origin_organism":{"id":10661,"type":"Bacterium","genus":"Streptomyces","species":"sp. WAC5374","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":"10.1038/s41587-019-0241-9","structure_smiles":"C=C/C(C)=C/C1(CC)SC(=O)C(CC)=C1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CCC1=C(O)C(CC)(SC1=O)\\C=C(/C)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=GUYLXXKTXNVUKW-CMDGGOBGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["Carbonyl compounds","Carbothioic S-lactones","Carboxylic acids and derivatives","Chemical entities","Dihydrothiophenes","Enols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Prenol lipids","Thiocarboxylic acids and derivatives","Thioesters","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.","substituents":["Monocyclic monoterpenoid","Vinylogous acid","Carbothioic s-lactone","2,5-dihydrothiophene","Thiocarboxylic acid ester","Organoheterocyclic compound","Thiocarboxylic acid or derivatives","Enol","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002091","name":"Dihydrothiophenes","chemont_id":"CHEMONTID:0002091","description":"Compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond."},{"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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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":["enone (CHEBI:51689)","enol (CHEBI:33823)","organosulfur heterocyclic compound (CHEBI:38106)","thiocarboxylic ester (CHEBI:26959)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","monoterpenoid (CHEBI:25409)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","thiocarboxylic acid (CHEBI:33307)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}