{"id":27431,"npaid":"NPA027431","original_name":"Deoxycylindrospermopsin","mol_formula":"C15H21N5O6S","mol_weight":"399.4290","exact_mass":"399.1213","inchikey":"WMFMYMFKTSBHJI-TYGHHOAHSA-N","smiles":"C[C@@H]1C2CN=C3N[C@@H](CC4=NC(=O)NC(=O)C4)C[C@@H](C[C@@H]1OS(=O)(=O)O)N32","cluster_id":8268,"node_id":5618,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h7-8,10-12H,2-6H2,1H3,(H,16,17)(H,19,21,22)(H,23,24,25)/t7-,8+,10+,11?,12+/m1/s1","m_plus_h":"400.1286","m_plus_na":"422.1105","origin_reference":{"doi":"10.1002/(SICI)1522-7278(199902)14:1<163::AID-TOX21>3.0.CO;2-V","pmid":null,"authors":"Norris, R.L., Eaglesham, G.K., Pierens, G., Shaw, G.R., Smith, M.J., Chiswell, R.K., Seawright, A.A. and Moore, M.R.","title":"Deoxycylindrospermopsin, an analog of cylindrospermopsin from Cylindrospermopsis raciborskii","journal":"Environmental Toxicology","year":1999,"volume":null,"issue":null,"pages":null},"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":"10.1002/(SICI)1522-7278(199902)14:1<163::AID-TOX21>3.0.CO;2-V","structure_smiles":"C[C@@H]1C2CN=C3N[C@@H](CC4=NC(=O)NC(=O)C4)C[C@@H](C[C@@H]1OS(=O)(=O)O)N32","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC1C2CN=C3NC(CC4=NC(=O)N=C(O)C4)CC(CC1OS(O)(=O)=O)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=WMFMYMFKTSBHJI-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkyl sulfates","Azacyclic compounds","Azolines","Carbonyl compounds","Carboximidamides","Chemical entities","Diazinanes","Diazines","Guanidines","Hydrocarbon derivatives","Hydropyrimidines","Imidazolines","Imidazopyrimidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","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","Sulfuric acid esters","Sulfuric acid monoesters"],"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","2,5-dihydropyrimidine","Piperidine","Pyridine","Pyrimidine","Sulfuric acid monoester","Sulfate-ester","Alkyl sulfate","Sulfuric acid ester","Organic sulfuric acid or derivatives","2-imidazoline","Carbonic acid derivative","Guanidine","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Organic nitrogen compound","Hydrocarbon derivative","Organopnictogen compound","Organic oxide","Organic oxygen compound","Organonitrogen compound","Organooxygen compound","Carbonyl group","Aliphatic 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/C0003456","name":"Alkyl sulfates","chemont_id":"CHEMONTID:0003456","description":"Organic compounds containing a sulfate group that carries an alkyl group through an ether group."},{"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/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/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"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/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/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/C0000364","name":"Organic carbonic acids and derivatives","chemont_id":"CHEMONTID:0000364","description":"Compounds comprising the organic carbonic acid or a derivative thereof."},{"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/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/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."},{"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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["imidazopyrimidine (CHEBI:35875)","pyrimidone (CHEBI:38337)","alkyl sulfate (CHEBI:29281)","organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","pyrimidines (CHEBI:39447)","sulfuric ester (CHEBI:26819)","piperidines (CHEBI:26151)","pyridines (CHEBI:26421)","imidazolines (CHEBI:53095)","organooxygen compound (CHEBI:36963)","guanidines (CHEBI:24436)","organonitrogen compound (CHEBI:35352)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","pyridopyrimidine (CHEBI:38932)","chemical entity (CHEBI:24431)","diazines (CHEBI:38313)","sulfuric acid derivative (CHEBI:37826)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tricyclic guanidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Guanidine alkaloids"]}}