{"id":5887,"npaid":"NPA005887","original_name":"Pyrrocidine B","mol_formula":"C31H39NO4","mol_weight":"489.6560","exact_mass":"489.2879","inchikey":"OCUONUXNKYDHKY-PZBKSWHFSA-N","smiles":"C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)[C@@H]5C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C","cluster_id":31,"node_id":30,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H39NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,16-17,20,22-26,28,35H,1,11,13-15H2,2-5H3,(H,32,34)/t16-,17+,20-,22+,23+,24-,25+,26+,28+,30+,31-/m1/s1","m_plus_h":"490.2952","m_plus_na":"512.2771","origin_reference":{"doi":"10.1016/s0040-4039(02)00099-0","pmid":null,"authors":"He, Haiyin; Yang, Hui Y.; Bigelis, Ramunas; Solum, Eric H.; Greenstein, Michael; Carter, Guy T.","title":"Pyrrocidines A and B, new antibiotics produced by a filamentous fungus","journal":"Tetrahedron Letters","year":2002,"volume":"43","issue":"9","pages":"1633-1636"},"origin_organism":{"id":2995,"type":"Fungus","genus":"Unknown-fungus","species":"sp., LL-Cyan426","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(02)00099-0","structure_smiles":"C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)[C@@H]5C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002239"},{"external_db_name":"npmrd","external_db_code":"NP0272117"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"C[C@@H]1C[C@H](C)[C@H]2[C@H]3OC4=CC=C(C[C@@]5(O)C[C@H](C(=O)N5)C(=O)[C@@H]5[C@@H]3[C@H](C(C)=C[C@H]5C=C)[C@]2(C)C1)C=C4","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=OCUONUXNKYDHKY-PZBKSWHFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000513","name":"Eicosanoids","chemont_id":"CHEMONTID:0000513","description":"Unsaturated C20 fatty acids or skeletally related compounds. These include prostaglandins, thromboxanes, leukotrienes and other oxygenated derivatives, which are produced primarily by three classes of enzymes, cyclooxygenases (COX-1 and COX-2), lipoxygenases (LOX) and cytochrome P450 mono-oxygenases."},"ancestors":["1,3-dicarbonyl compounds","Alkanolamines","Alkyl aryl ethers","Amines","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Eicosanoids","Ethers","Fatty Acyls","Hydrocarbon derivatives","Ketones","Lactams","Lipids and lipid-like molecules","Macrolactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Prostaglandins and related compounds","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.","substituents":["Prostaglandin skeleton","Macrolactam","Alkyl aryl ether","Benzenoid","1,3-dicarbonyl compound","2-pyrrolidone","Pyrrolidone","Pyrrolidine","Carboxamide group","Ketone","Lactam","Secondary carboxylic acid amide","Alkanolamine","Carboxylic acid derivative","Ether","Oxacycle","Azacycle","Organoheterocyclic compound","Organic oxide","Hydrocarbon derivative","Carbonyl group","Organonitrogen compound","Organooxygen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000514","name":"Prostaglandins and related compounds","chemont_id":"CHEMONTID:0000514","description":"Unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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":["azamacrocycle (CHEBI:52898)","aromatic ether (CHEBI:35618)","pyrrolidin-2-ones (CHEBI:74223)","benzenoid aromatic compound (CHEBI:33836)","carbonyl compound (CHEBI:36586)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","prostanoid (CHEBI:26347)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","lipid (CHEBI:18059)","icosanoid (CHEBI:23899)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acyls (FA)","Eicosanoids (FA03)","Prostaglandins (FA0301)"]},"npclassifier":{"isglycoside":false,"class_results":["Pyrrocidine tetramate alkaloids"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Tetramate alkaloids"]}}