{"id":27195,"npaid":"NPA027195","original_name":"Mutanocyclin","mol_formula":"C10H15NO3","mol_weight":"197.2340","exact_mass":"197.1052","inchikey":"SHHAXAUQMPMPRV-SSDOTTSWSA-N","smiles":"CC(=O)C1=C(O)[C@@H](CC(C)C)NC1=O","cluster_id":8229,"node_id":3854,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H15NO3/c1-5(2)4-7-9(13)8(6(3)12)10(14)11-7/h5,7,13H,4H2,1-3H3,(H,11,14)/t7-/m1/s1","m_plus_h":"198.1125","m_plus_na":"220.0944","origin_reference":{"doi":"10.1038/s41467-019-11673-0","pmid":31413323,"authors":"Hao, Tingting; Xie, Zhoujie; Wang, Min; Liu, Liwei; Zhang, Yuwei; Wang, Weicang; Zhang, Zhao; Zhao, Xuejin; Li, Pengwei; Guo, Zhengyan; Gao, Shushan; Lou, Chunbo; Zhang, Guodong; Merritt, Justin; Horsman, Geoff P.; Chen, Yihua","title":"An anaerobic bacterium host system for heterologous expression of natural product biosynthetic gene clusters","journal":"Nature Communications","year":2019,"volume":"10","issue":"1","pages":null},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41467-019-11673-0","structure_smiles":"CC(=O)C1=C(O)[C@@H](CC(C)C)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002058"},{"external_db_name":"mibig","external_db_code":"BGC0002287"},{"external_db_name":"npmrd","external_db_code":"NP0020371"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},"smiles":"CC(C)C[C@H]1N=C(O)C(C(C)=O)=C1O","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=SHHAXAUQMPMPRV-SSDOTTSWSA-N","subclass":null,"ancestors":["Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Enols","Hydrocarbon derivatives","Ketones","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","Propargyl-type 1,3-dipolar organic compounds","Vinylogous acids"],"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 vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.","substituents":["Vinylogous acid","Cyclic carboximidic acid","Ketone","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Enol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboximidic acid (CHEBI:48378)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","enol (CHEBI:33823)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","enone (CHEBI:51689)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["3-acyl tetramic acids"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Linear polyketides"]}}