{"id":33061,"npaid":"NPA033061","original_name":"Ammosamaic acid cogener","mol_formula":"C12H9ClN4O3","mol_weight":"292.6820","exact_mass":"292.0363","inchikey":"ZPAIEZMBWAZIJK-UHFFFAOYSA-N","smiles":"CN1C(=O)C2=CC(C(=O)O)=NC3=C2C1=C(N)C(Cl)=C3N","cluster_id":483,"node_id":434,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H9ClN4O3/c1-17-10-5-3(11(17)18)2-4(12(19)20)16-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H,19,20)","m_plus_h":"293.0436","m_plus_na":"315.0255","origin_reference":{"doi":"10.1093/jimb/kuab027","pmid":33982054,"authors":"Luo, Jun; Yang, Dong; ; Adhikari, Ajeeth; Dong, Liao-Bin; Ye, Fei; Yan, Xiaohui; Rader, Christoph; Shen, Ben","title":"Discovery of ammosesters by mining the Streptomyces uncialis DCA2648 genome revealing new insight into ammosamide biosynthesis.","journal":"Journal of Industrial Microbiology and Biotechnology","year":2021,"volume":"48","issue":"3-4","pages":"kuab027"},"origin_organism":{"id":10699,"type":"Bacterium","genus":"Streptomyces","species":"uncialis SB18002","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1093/jimb/kuab027","structure_smiles":"CN1C(=O)C2=CC(C(=O)O)=NC3=C2C1=C(N)C(Cl)=C3N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002343"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CN1C(=O)C2=CC(=NC3=C2C1=C(N)C(Cl)=C3N)C(O)=O","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=ZPAIEZMBWAZIJK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002552","name":"Quinoline carboxylic acids","chemont_id":"CHEMONTID:0002552","description":"Quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions."},"ancestors":["2-halopyridines","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Branched fatty acids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Haloalkenes","Halogenated fatty acids","Halopyridines","Haloquinolines","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxypyridines","Imines","Indoles and derivatives","Ketimines","Lactams","Lipids and lipid-like molecules","Methylpyridines","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-alkylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyhalopyridines","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxylic acids","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Quinoline carboxamides","Quinoline carboxylic acids","Quinolines and derivatives","Secondary ketimines","Tertiary carboxylic acid amides","Vinyl chlorides","Vinyl halides"],"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 quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.","substituents":["Quinoline-2-carboxylic acid","Quinoline-4-carboxamide","Haloquinoline","Pyridine carboxylic acid or derivatives","Pyridine carboxylic acid","Indole or derivatives","Polyhalopyridine","2-halopyridine","Methylpyridine","Hydroxypyridine","Heterocyclic fatty acid","Halogenated fatty acid","Branched fatty acid","Fatty acyl","Benzenoid","N-alkylpyrrolidine","2-pyrrolidone","Pyrrolidone","Pyridine","N-acyl-amine","Heteroaromatic compound","Tertiary carboxylic acid amide","Secondary ketimine","Pyrrolidine","Amino acid","Lactam","Ketimine","Carboxamide group","Amino acid or derivatives","Azacycle","Chloroalkene","Haloalkene","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Vinyl halide","Vinyl chloride","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Primary aliphatic amine","Imine","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002552","name":"Quinoline carboxylic acids","chemont_id":"CHEMONTID:0002552","description":"Quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002553","name":"Quinoline carboxamides","chemont_id":"CHEMONTID:0002553","description":"Quinolines in which the quinoline ring system is substituted by one or more carboxamide groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004403","name":"Haloquinolines","chemont_id":"CHEMONTID:0004403","description":"Compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002414","name":"Pyridinecarboxylic acids","chemont_id":"CHEMONTID:0002414","description":"Compounds containing a pyridine ring bearing a carboxylic acid group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003971","name":"Polyhalopyridines","chemont_id":"CHEMONTID:0003971","description":"Organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004152","name":"Methylpyridines","chemont_id":"CHEMONTID:0004152","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004151","name":"Hydroxypyridines","chemont_id":"CHEMONTID:0004151","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000483","name":"Halogenated fatty acids","chemont_id":"CHEMONTID:0000483","description":"Fatty acids with a chain that carries a halogen atom (Cl,F,I,Br)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004532","name":"2-halopyridines","chemont_id":"CHEMONTID:0004532","description":"Organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom."},{"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/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0002375","name":"Secondary ketimines","chemont_id":"CHEMONTID:0002375","description":"Ketimines where the nitrogen of the ketimine group is linked to an alkyl or aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"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/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/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}