{"id":20323,"npaid":"NPA020323","original_name":"Ecteinascidin 743","mol_formula":"C39H43N3O11S","mol_weight":"761.8500","exact_mass":"761.2618","inchikey":"PKVRCIRHQMSYJX-XHKCZRNKSA-N","smiles":"CC1=C(C(=C2C3C4[C@@H]5C6=C(C(N4[C@H](C(N3C)CC2=C1)O)COC(=O)[C@]7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC","cluster_id":6439,"node_id":4452,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22?,23?,29?,30?,36-,37-,39-/m0/s1","m_plus_h":"762.2691","m_plus_na":"784.2510","origin_reference":{"doi":"10.1021/cb200244t","pmid":21875091,"authors":"Rath CM; Janto B; Earl J; Ahmed A; Hu FZ; Hiller L; Dahlgren M; Kreft R; Yu F; Wolff JJ; Kweon HK; Christiansen MA; Håkansson K; Williams RM; Ehrlich GD; Sherman DH","title":"Meta-omic characterization of the marine invertebrate microbial consortium that produces the chemotherapeutic natural product ET-743.","journal":"ACS Chemical Biology","year":2011,"volume":"6","issue":"11","pages":"1244-1256"},"origin_organism":{"id":97,"type":"Bacterium","genus":"Unknown-bacterium","species":"sp.","taxon":{"id":563,"name":"Unknown-bacterium","rank":"genus","taxon_db":"lpsn","external_id":null,"ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":["10.1021/ja026216d","10.1021/ja0571794","10.1002/anie.200503983","10.1021/ja408034x"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/cb200244t","structure_smiles":"CC1=C(C(=C2C3C4[C@@H]5C6=C(C(N4[C@H](C(N3C)CC2=C1)O)COC(=O)[C@]7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000350"},{"external_db_name":"npmrd","external_db_code":"NP0010270"}],"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":"COC1=C(O)C=C2CCN[C@@]3(CS[C@@H]4C5C6N(C)C(CC7=CC(C)=C(OC)C(O)=C67)[C@H](O)N5C(COC3=O)C3=C4C(OC(C)=O)=C(C)C4=C3OCO4)C2=C1","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=PKVRCIRHQMSYJX-XHKCZRNKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004007","name":"Benzazocines","chemont_id":"CHEMONTID:0004007","description":"Organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkanolamines","Alkyl aryl ethers","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Aralkylamines","Azacyclic compounds","Benzazocines","Benzene and substituted derivatives","Benzenoids","Benzodioxoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Dialkylthioethers","Diazinanes","Dicarboxylic acids and derivatives","Ethers","Hemiaminals","Hydrocarbon derivatives","Lactones","N-alkylpiperazines","N-methylpiperazines","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","Phenol ethers","Phenols","Piperazines","Polyols","Secondary amines","Tertiary amines","Tetrahydroisoquinolines","Thioethers","Trialkylamines"],"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 benzazocines. 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Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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. 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