{"id":7080,"npaid":"NPA007080","original_name":"Thiolactomycin","mol_formula":"C11H14O2S","mol_weight":"210.2980","exact_mass":"210.0715","inchikey":"SYQNUQSGEWNWKV-XUIVZRPNSA-N","smiles":"CC1=C([C@@](SC1=O)(C)/C=C(\\C)/C=C)O","cluster_id":3202,"node_id":2435,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1","m_plus_h":"211.0788","m_plus_na":"233.0607","origin_reference":{"doi":"10.7164/antibiotics.35.396","pmid":7096195,"authors":"Sasaki, Hiroshi; OISHI, HIDEO; HAYASHI, TOSHIAKI; MATSUURA, IKUTOSHI; ANDO, KUNIO; SAWADA, MIKIO","title":"Thiolactomycin, a new antibiotic","journal":"Journal of Antibiotics","year":1982,"volume":"35","issue":"4","pages":"396-400"},"origin_organism":{"id":3317,"type":"Bacterium","genus":"Nocardia","species":"sp. 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These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.","substituents":["Vinylogous acid","Carbothioic s-lactone","2,5-dihydrothiophene","Thiocarboxylic acid ester","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/C0002091","name":"Dihydrothiophenes","chemont_id":"CHEMONTID:0002091","description":"Compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond."},"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/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)","thiocarboxylic ester (CHEBI:26959)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organosulfur heterocyclic compound (CHEBI:38106)","chemical entity (CHEBI:24431)","thiocarboxylic acid (CHEBI:33307)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}