{"id":31369,"npaid":"NPA031369","original_name":"Thioplatensimycin","mol_formula":"C24H27NO6S","mol_weight":"457.5480","exact_mass":"457.1559","inchikey":"ZQYLQHFOXSDSHJ-UHFFFAOYSA-N","smiles":"CC12CC34C=CC(=O)C(C)(CCC(=O)NC5=C(O)C=CC(C(=O)S)=C5O)C3C(CC1C4)O2","cluster_id":112,"node_id":106,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H27NO6S/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)32)16(27)5-8-24-10-12-9-15(20(22)24)31-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,32)","m_plus_h":"458.1632","m_plus_na":"480.1451","origin_reference":{"doi":"10.1038/s41467-018-04747-y","pmid":null,"authors":"Liao-Bin Dong, Jeffrey D. Rudolf, Dingding Kang, Nan Wang, Cyndi Qixin He, Youchao Deng, Yong Huang, K. N. Houk, Yanwen Duan & Ben Shen","title":"Biosynthesis of thiocarboxylic acid-containing natural products","journal":"Nature Communications","year":2018,"volume":null,"issue":null,"pages":"2362"},"origin_organism":{"id":10369,"type":"Bacterium","genus":"Streptomyces","species":"platensis strain SB12029","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/s41467-018-04747-y","structure_smiles":"CC12CC34C=CC(=O)C(C)(CCC(=O)NC5=C(O)C=CC(C(=O)S)=C5O)C3C(CC1C4)O2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CC12CC34CC1CC(O2)C3C(C)(CCC(O)=NC1=C(O)C=CC(C(S)=O)=C1O)C(=O)C=C4","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=ZQYLQHFOXSDSHJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkylthiols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbodithioic acids","Carbonyl compounds","Carbothioic S-acids","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxanes","Oxepanes","Phenols","Propargyl-type 1,3-dipolar organic compounds","Resorcinols","Salicylic acid and derivatives","Tetrahydrofurans","Thiobenzoic acids and derivatives","Thiocarboxylic acids and derivatives","Thiols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as salicylic acid and derivatives. These are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.","substituents":["Salicylic acid or derivatives","Thiobenzoic acid or derivatives","Resorcinol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Phenol","Oxepane","Oxane","Vinylogous acid","Tetrahydrofuran","Cyclic ketone","Ketone","Carbothioic s-acid","Carbodithioic acid","Oxacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Thiocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Alkylthiol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002361","name":"Thiobenzoic acids and derivatives","chemont_id":"CHEMONTID:0002361","description":"Organic compounds containing thiobenzoic acid or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/C0003107","name":"Carbothioic S-acids","chemont_id":"CHEMONTID:0003107","description":"Organic acids with the general formula RCS-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002541","name":"Carbodithioic acids","chemont_id":"CHEMONTID:0002541","description":"Organic acids with the general formula RC(=S)SH (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001112","name":"Thiocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001112","description":"Organic compounds containing a derivative of thiocarboxylic acid, with the general structure RC(=S)R' (R=H, alkyl, aryl; R'=any heteroatom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001212","name":"Alkylthiols","chemont_id":"CHEMONTID:0001212","description":"Organic compounds containing the thiol functional group linked to an alkyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organosulfur compound (CHEBI:33261)","resorcinols (CHEBI:33572)","carbonyl compound (CHEBI:36586)","oxacycle (CHEBI:38104)","cyclohexenones (CHEBI:48953)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","thiocarboxylic acid (CHEBI:33307)","dithiocarboxylic acid (CHEBI:35736)","dipolar compound (CHEBI:51151)","ether (CHEBI:25698)","organooxygen compound (CHEBI:36963)","carboximidic acid (CHEBI:48378)","alkanethiol (CHEBI:47908)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","thiol (CHEBI:29256)","nitrogen molecular entity (CHEBI:51143)","hydroxybenzoic acid (CHEBI:24676)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Platensimycin and Platencins"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}