{"id":32984,"npaid":"NPA032984","original_name":"Sungeidine A","mol_formula":"C30H19NO3S","mol_weight":"473.5530","exact_mass":"473.1086","inchikey":"LWKFDGQRSRTLMH-CBGTVWSLSA-N","smiles":"CC1=CC(=O)[C@H]2C3=CC=CC4=C3[C@H]3[C@@H]1[C@@H]2CN3C1=C2C4=C3C=CC(O)=CC3=C3SC(=O)C(=C32)C=C1","cluster_id":9517,"node_id":6371,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H19NO3S/c1-12-9-21(33)23-15-3-2-4-16-24-14-6-5-13(32)10-18(14)29-26-17(30(34)35-29)7-8-20(27(24)26)31-11-19(23)22(12)28(31)25(15)16/h2-10,19,22-23,28,32H,11H2,1H3/t19-,22-,23-,28+/m0/s1","m_plus_h":"474.1159","m_plus_na":"496.0978","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@H]2C3=CC=CC4=C3[C@H]3[C@@H]1[C@@H]2CN3C1=C2C4=C3C=CC(O)=CC3=C3SC(=O)C(=C32)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":"[H][C@]12CN3[C@@H]4[C@H]1C(C)=CC(=O)[C@H]2c1cccc(c41)-c1c2ccc(O)cc2c2SC(=O)c4ccc3c1c24","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=LWKFDGQRSRTLMH-CBGTVWSLSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminobenzoic acids and derivatives","Anthracenecarboxylic acids and derivatives","Anthracenes","Aralkylamines","Aryl thioethers","Azacyclic compounds","Azepines","Benzazepines","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbonyl compounds","Carbothioic S-esters","Carbothioic S-lactones","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkylarylamines","Enones","Fatty Acyls","Fatty acyl thioesters","Gamma-amino ketones","Hydrocarbon derivatives","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Lipids and lipid-like molecules","Naphthalenecarboxylic acids and derivatives","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Phenols","Phenylpyrrolidines","Prenol lipids","Pyrroles","Pyrrolidines","Sesquiterpenoids","Sulfenyl compounds","Tertiary alkylarylamines","Tertiary amines","Tetralins","Thiobenzoic acids and derivatives","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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.","substituents":["Anthracene","2-naphthol","Benzazepine","Tetralin","Isoindolone","Isoindole or derivatives","Isoindoline","Aryl thioether","Dialkylarylamine","Tertiary aliphatic/aromatic amine","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Aralkylamine","Azepine","Carbothioic s-lactone","Pyrrolidine","Thiocarboxylic acid ester","Tertiary amine","Ketone","Amino acid or derivatives","Azacycle","Organoheterocyclic compound","Thiocarboxylic acid or derivatives","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000293","name":"Benzazepines","chemont_id":"CHEMONTID:0000293","description":"Organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom)."},{"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/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003901","name":"Dialkylarylamines","chemont_id":"CHEMONTID:0003901","description":"Aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group."},{"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/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/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"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/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}