{"id":33238,"npaid":"NPA033238","original_name":"Thioangucycline A","mol_formula":"C40H38O10S","mol_weight":"710.8010","exact_mass":"710.2186","inchikey":"USDHYXUFMLHCFK-OYEZVYLDSA-N","smiles":"COC1=CC=CC2=C1[C@@H](O)C1=C(SC3=C4C(=C5C(=O)C[C@](C)(O)CC5=C3)[C@@H](O)C3=C(C(OC)=CC=C3)[C@H]4O)C=C3C[C@@](C)(O)CC(=O)C3=C1[C@H]2O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H38O10S/c1-39(47)13-17-11-25(31-33(27(17)21(41)15-39)35(43)19-7-5-9-23(49-3)29(19)37(31)45)51-26-12-18-14-40(2,48)16-22(42)28(18)34-32(26)38(46)30-20(36(34)44)8-6-10-24(30)50-4/h5-12,35-38,43-48H,13-16H2,1-4H3/t35-,36-,37+,38+,39+,40+/m0/s1","m_plus_h":"711.2259","m_plus_na":"733.2078","origin_reference":{"doi":"10.1002/anie.202015570","pmid":33465268,"authors":"Cao, Mingming; Zheng, Chengjian; Yang, Dong; Kalkreuter, Edward; Adhikari, Ajeeth; Liu, Yu-Chen; Rateb, Mostafa E.; Shen, Ben","title":"Cryptic Sulfur Incorporation in Thioangucycline Biosynthesis","journal":"Angewandte Chemie International Edition","year":2021,"volume":"60","issue":"13","pages":"7140-7147"},"origin_organism":{"id":10744,"type":"Bacterium","genus":"Streptomyces","species":"sp. CB00072","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":"10.1002/anie.202015570","structure_smiles":"COC1=CC=CC2=C1[C@@H](O)C1=C(SC3=C4C(=C5C(=O)C[C@](C)(O)CC5=C3)[C@@H](O)C3=C(C(OC)=CC=C3)[C@H]4O)C=C3C[C@@](C)(O)CC(=O)C3=C1[C@H]2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002477"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"COC1=CC=CC2=C1[C@@H](O)C1=C(SC3=C4[C@H](O)C5=C(C=CC=C5OC)[C@H](O)C4=C4C(=O)C[C@](C)(O)CC4=C3)C=C3C[C@@](C)(O)CC(=O)C3=C1[C@H]2O","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=USDHYXUFMLHCFK-OYEZVYLDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},"ancestors":["Acryloyl compounds","Alcohols and polyols","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Anisoles","Anthracenes","Aryl alkyl ketones","Aryl ketones","Aryl thioethers","Benzenoids","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Diarylthioethers","Enones","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Organosulfur compounds","Phenanthrenes and derivatives","Phenanthrols","Phenol ethers","Polyols","Secondary alcohols","Sulfenyl compounds","Tertiary alcohols","Tetralins","Thioenol ethers","Thioethers","Thiophenol ethers","b'-hydroxy-alpha,beta-unsaturated ketones"],"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 phenanthrols. 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They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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. 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