{"id":20215,"npaid":"NPA020215","original_name":"Nosperin","mol_formula":"C26H43N3O9","mol_weight":"541.6420","exact_mass":"541.2999","inchikey":"AYSMYLUVPGMSKV-UOWHAGKMSA-N","smiles":"C[C@H]1[C@H](O[C@](CC1=C)([C@H](C(=O)N/C=C/C(CO)[C@H](C(C)C(=O)N2CCC[C@H]2[C@@H](CC(=O)N)O)O)O)OC)C","cluster_id":6408,"node_id":4432,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H43N3O9/c1-14-12-26(37-5,38-17(4)15(14)2)23(34)24(35)28-9-8-18(13-30)22(33)16(3)25(36)29-10-6-7-19(29)20(31)11-21(27)32/h8-9,15-20,22-23,30-31,33-34H,1,6-7,10-13H2,2-5H3,(H2,27,32)(H,28,35)/b9-8+/t15-,16?,17-,18?,19+,20-,22+,23+,26-/m1/s1","m_plus_h":"542.3072","m_plus_na":"564.2891","origin_reference":{"doi":"10.1073/pnas.1305867110","pmid":23898213,"authors":"Kampa, Annette; Gagunashvili, Andrey N.; Gulder, Tobias A. M.; Morinaka, Brandon I.; Daolio, Cristina; Godejohann, Markus; Miao, Vivian P. W.; Piel, Joern; Andresson, Olafur S.","title":"Metagenomic natural product discovery in lichen provides evidence for a family of biosynthetic pathways in diverse symbioses","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2013,"volume":"110","issue":"33","pages":"E3129-E3137"},"origin_organism":{"id":5684,"type":"Bacterium","genus":"Nostoc","species":"sp. cyanobacterium","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1073/pnas.1305867110","structure_smiles":"C[C@H]1[C@H](O[C@](CC1=C)([C@H](C(=O)N/C=C/C(CO)[C@H](C(C)C(=O)N2CCC[C@H]2[C@@H](CC(=O)N)O)O)O)OC)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001071"},{"external_db_name":"npmrd","external_db_code":"NP0011976"}],"classyfire":{"class":{"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."},"smiles":"[H]\\C(N=C(O)[C@]([H])(O)[C@]1(CC(=C)[C@@]([H])(C)[C@@]([H])(C)O1)OC)=C(\\[H])C([H])(CO)[C@@]([H])(O)C([H])(C)C(=O)N1CCC[C@@]1([H])[C@]([H])(O)CC(O)=N","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=AYSMYLUVPGMSKV-UOWHAGKMSA-N","subclass":{"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."},"ancestors":["Acetals","Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Ketals","N-acylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary alcohols","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.","substituents":["N-acylpyrrolidine","Ketal","Oxane","Tertiary carboxylic acid amide","Secondary alcohol","Carboxamide group","Oxacycle","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketal (CHEBI:59777)","oxanes (CHEBI:46942)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","N-acylpyrrolidine (CHEBI:46766)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","pyrrolidines (CHEBI:38260)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}