{"id":32987,"npaid":"NPA032987","original_name":"Sungeidine D","mol_formula":"C30H23NO6S","mol_weight":"525.5820","exact_mass":"525.1246","inchikey":"AZSAKIBLCQKLPN-NMVJLXTDSA-N","smiles":"CC1=CC(=O)[C@@]2(O)C3=CC=CC=C3C(=O)[C@@H]1[C@@H]2CNC1=CC=C2C(=O)SC3=C2C1=CC1=C3[C@@H](O)[C@H](O)C=C1","cluster_id":9518,"node_id":6372,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H23NO6S/c1-13-10-22(33)30(37)18-5-3-2-4-15(18)26(34)23(13)19(30)12-31-20-8-7-16-25-17(20)11-14-6-9-21(32)27(35)24(14)28(25)38-29(16)36/h2-11,19,21,23,27,31-32,35,37H,12H2,1H3/t19-,21+,23-,27-,30+/m0/s1","m_plus_h":"526.1319","m_plus_na":"548.1138","origin_reference":{"doi":"10.1021/jacs.9b10086","pmid":31922407,"authors":"Low, Zhen Jie; Ma, Guang-Lei; Tran, Hoa Thi; Zou, Yike; Xiong, Juan; Pang, Limei; Nuryyeva, Selbi; Ye, Hong; Hu, Jin-Feng; Houk, K N; Liang, Zhao-Xun","title":"Sungeidines from a Non-canonical Enediyne Biosynthetic Pathway.","journal":"Journal of the American Chemical Society","year":2020,"volume":"142","issue":"4","pages":"1673-1679"},"origin_organism":{"id":10680,"type":"Bacterium","genus":"Micromonospora","species":"sp. MD118","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jacs.9b10086","structure_smiles":"CC1=CC(=O)[C@@]2(O)C3=CC=CC=C3C(=O)[C@@H]1[C@@H]2CNC1=CC=C2C(=O)SC3=C2C1=CC1=C3[C@@H](O)[C@H](O)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002545"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"CC1=CC(=O)[C@]2(O)[C@@H](CNC3=CC=C4C(=O)SC5=C4C3=CC3=C5[C@@H](O)[C@H](O)C=C3)[C@H]1C(=O)C1=CC=CC=C21","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=AZSAKIBLCQKLPN-NMVJLXTDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001911","name":"Anthracenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001911","description":"Organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system."},"ancestors":["2-benzothiophenes","Acryloyl compounds","Acyloins","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Alpha-hydroxy ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anthracenecarboxylic acids and derivatives","Anthracenes","Aryl alkyl ketones","Aryl ketones","Aryl thioethers","Benzenoids","Benzothiophenes","Carbonyl compounds","Carbothioic S-esters","Carbothioic S-lactones","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dialkylamines","Dihydrothiophenes","Enones","Fatty Acyls","Fatty acyl thioesters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Secondary alcohols","Secondary alkylarylamines","Secondary amines","Sulfenyl compounds","Tertiary alcohols","Tetralins","Thiocarboxylic acids and derivatives","Thioesters","Thioethers"],"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 anthracenecarboxylic acids and derivatives. These are organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system.","substituents":["Anthracene carboxylic acid or derivatives","Tetralin","Naphthalene","2-benzothiophene","Benzothiophene","Aryl thioether","Aryl alkyl ketone","Aryl ketone","Cyclohexenone","Fatty acyl thioester","Secondary aliphatic/aromatic amine","Alpha-branched alpha,beta-unsaturated-ketone","Acyloin","Carbothioic s-lactone","Alpha,beta-unsaturated ketone","Tertiary alcohol","Enone","2,3-dihydrothiophene","Cyclic alcohol","Alpha-hydroxy ketone","Acryloyl-group","Carbothioic s-ester","Thiocarboxylic acid ester","Secondary alcohol","Ketone","Amino acid or derivatives","Organoheterocyclic compound","Sulfenyl compound","Thiocarboxylic acid or derivatives","Secondary amine","Secondary aliphatic amine","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001911","name":"Anthracenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001911","description":"Organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004294","name":"2-benzothiophenes","chemont_id":"CHEMONTID:0004294","description":"Aromatic heterocyclic compound containing the 2-benzothiophene ring system, in which the benzene ring is fused to the thiophene ring across positions 3 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004631","name":"Aryl thioethers","chemont_id":"CHEMONTID:0004631","description":"Organosulfur compounds containing a thioether group that is substituted by an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003327","name":"Fatty acyl thioesters","chemont_id":"CHEMONTID:0003327","description":"Thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain."},{"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/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. 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