{"id":27616,"npaid":"NPA027616","original_name":"7-deoxy-desulfo-cylindrospermopsin","mol_formula":"C15H21N5O3","mol_weight":"319.3650","exact_mass":"319.1644","inchikey":"HKUZFYRVEQYWCO-GATYQTQLSA-N","smiles":"C[C@H]1[C@@H](O)C[C@@H]2C[C@H](CC3=CC(=O)[NH]C(=O)[NH]3)NC3=NC[C@H]1N32","cluster_id":8281,"node_id":5629,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/t7-,8+,10+,11-,12+/m1/s1","m_plus_h":"320.1717","m_plus_na":"342.1536","origin_reference":{"doi":"10.1016/j.hal.2014.06.006","pmid":null,"authors":"Wimmer K; Strangman W; Wright J","title":"7-Deoxy-desulfo-cylindrospermopsin and 7-deoxy-desulfo-12-acetylcylindrospermopsin: Two new cylindrospermopsin analogs isolated from a Thai strain of Cylindrospermopsis raciborskii","journal":"Harmful Algae","year":2014,"volume":"37","issue":null,"pages":"203-206"},"origin_organism":{"id":9681,"type":"Bacterium","genus":"Cylindrospermopsis","species":"raciborskii","taxon":{"id":1815,"name":"Cylindrospermopsis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":77021,"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":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.hal.2014.06.006","structure_smiles":"C[C@H]1[C@@H](O)C[C@@H]2C[C@H](CC3=CC(=O)[NH]C(=O)[NH]3)NC3=NC[C@H]1N32","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0228689"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001859","name":"Pyridopyrimidines","chemont_id":"CHEMONTID:0001859","description":"Compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},"smiles":"C[C@@H]1[C@H]2CN=C3N[C@@H](CC4=CC(=O)NC(=O)N4)C[C@@H](C[C@@H]1O)N23","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=HKUZFYRVEQYWCO-GATYQTQLSA-N","subclass":null,"ancestors":["Alcohols and polyols","Amines","Azacyclic compounds","Azolines","Carboximidamides","Chemical entities","Diazinanes","Diazines","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyrimidines","Imidazolines","Imidazopyrimidines","Lactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperidines","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyridopyrimidines","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary alcohols","Ureas","Vinylogous 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 pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.","substituents":["Pyridopyrimidine","Imidazopyrimidine","Pyrimidone","1,3-diazinane","Hydropyrimidine","Piperidine","Pyridine","Pyrimidine","Heteroaromatic compound","Vinylogous amide","2-imidazoline","Urea","Secondary alcohol","Guanidine","Lactam","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Azacycle","Organic 1,3-dipolar compound","Hydrocarbon derivative","Organonitrogen compound","Organic nitrogen compound","Organooxygen compound","Amine","Alcohol","Organic oxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001859","name":"Pyridopyrimidines","chemont_id":"CHEMONTID:0001859","description":"Compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001797","name":"Imidazopyrimidines","chemont_id":"CHEMONTID:0001797","description":"Organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002389","name":"Diazinanes","chemont_id":"CHEMONTID:0002389","description":"Organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002202","name":"Hydropyrimidines","chemont_id":"CHEMONTID:0002202","description":"Compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0000079","name":"Imidazolines","chemont_id":"CHEMONTID:0000079","description":"Organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl 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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002449","name":"Amines","chemont_id":"CHEMONTID:0002449","description":"Compounds formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups, and having the general structures RNH2 (primary amines), R2NH (secondary amines), R3N (tertiary amines)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["imidazopyrimidine (CHEBI:35875)","pyrimidone (CHEBI:38337)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heteromonocyclic compound (CHEBI:25693)","pyridines (CHEBI:26421)","pyrimidines (CHEBI:39447)","piperidines (CHEBI:26151)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","imidazolines (CHEBI:53095)","ureas (CHEBI:47857)","guanidines (CHEBI:24436)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organonitrogen compound (CHEBI:35352)","dipolar compound (CHEBI:51151)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","amine (CHEBI:32952)","pyridopyrimidine (CHEBI:38932)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tricyclic guanidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Guanidine alkaloids"]}}