{"id":4192,"npaid":"NPA004192","original_name":"Clonostachin B","mol_formula":"C79H136N14O25","mol_weight":"1682.0300","exact_mass":"1680.9801","inchikey":"DQJJFHGENNOEQH-PREXDMPBSA-N","smiles":"CC[C@H](C)[C@H](C(=O)OC(C(CO)O)C(C(CO)O)O)NC(=O)[C@@](C)(CC)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@](C)(CC)NC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4C[C@H](CN4C(=O)C(C)(C)NC(=O)C)O)O)O)O","cluster_id":2210,"node_id":1757,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C79H136N14O25/c1-22-42(11)56(65(110)118-58(55(102)39-95)57(103)54(101)38-94)82-67(112)75(17,23-2)87-64(109)53-33-47(100)37-93(53)72(117)79(21,27-6)89-68(113)76(18,24-3)88-66(111)73(13,14)84-63(108)52-32-46(99)36-92(52)71(116)78(20,26-5)86-60(105)49(29-41(9)10)81-62(107)51-31-45(98)35-91(51)70(115)77(19,25-4)85-59(104)48(28-40(7)8)80-61(106)50-30-44(97)34-90(50)69(114)74(15,16)83-43(12)96/h40-42,44-58,94-95,97-103H,22-39H2,1-21H3,(H,80,106)(H,81,107)(H,82,112)(H,83,96)(H,84,108)(H,85,104)(H,86,105)(H,87,109)(H,88,111)(H,89,113)/t42-,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54?,55?,56+,57?,58?,75+,76+,77-,78+,79+/m0/s1","m_plus_h":"1681.9874","m_plus_na":"1703.9693","origin_reference":{"doi":"10.1021/np3008842","pmid":23806109,"authors":"Figueroa, Mario; Raja, Huzefa; Falkinham, Joseph O.; Adcock, Audrey F.; Kroll, David J.; Wani, Mansukh C.; Pearce, Cedric J.; Oberlies, Nicholas H.","title":"Peptaibols, tetramic acid derivatives, isocoumarins, and sesquiterpenes from a bionectria sp. (MSX 47401)","journal":"Journal of Natural Products","year":2013,"volume":"76","issue":"6","pages":"1007-1015"},"origin_organism":{"id":415,"type":"Fungus","genus":"Bionectria","species":"sp. (MSX 47401)","taxon":{"id":954,"name":"Bionectria","rank":"genus","taxon_db":"mycobank","external_id":"575","ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":953,"name":"Bionectriaceae","rank":"family","taxon_db":"mycobank","external_id":"82088","ncbi_id":103887}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np3008842","structure_smiles":"CC[C@H](C)[C@H](C(=O)OC(C(CO)O)C(C(CO)O)O)NC(=O)[C@@](C)(CC)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@](C)(CC)NC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4C[C@H](CN4C(=O)C(C)(C)NC(=O)C)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011888"}],"classyfire":{"class":{"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."},"smiles":"CC[C@H](C)[C@@H](NC(=O)[C@@](C)(CC)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@](C)(CC)NC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(C)=O)C(=O)OC(C(O)CO)C(O)C(O)CO","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=DQJJFHGENNOEQH-PREXDMPBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Acetamides","Alcohols and polyols","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Isoleucine and derivatives","Leucine and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Polyols","Primary alcohols","Proline and derivatives","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as oligopeptides. 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Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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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