{"id":27615,"npaid":"NPA027615","original_name":"7-deoxy-desulfo-12-acetylcylindrospermopsin","mol_formula":"C17H23N5O4","mol_weight":"361.4020","exact_mass":"361.1750","inchikey":"MYFWFGYYCFRRTK-VMOOEMLUSA-N","smiles":"CC(=O)O[C@H]1C[C@@H]2C[C@H](CC3=CC(=O)[NH]C(=O)[NH]3)NC3=NC[C@H]([C@H]1C)N32","cluster_id":8281,"node_id":5629,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H23N5O4/c1-8-13-7-18-16-19-10(3-11-5-15(24)21-17(25)20-11)4-12(22(13)16)6-14(8)26-9(2)23/h5,8,10,12-14H,3-4,6-7H2,1-2H3,(H,18,19)(H2,20,21,24,25)/t8-,10+,12+,13-,14+/m1/s1","m_plus_h":"362.1823","m_plus_na":"384.1642","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":"CC(=O)O[C@H]1C[C@@H]2C[C@H](CC3=CC(=O)[NH]C(=O)[NH]3)NC3=NC[C@H]([C@H]1C)N32","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0321743"}],"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":"[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(O)=NC(O)=N4)C[C@@]([H])(C[C@]([H])(OC(C)=O)[C@]1([H])C)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=MYFWFGYYCFRRTK-VMOOEMLUSA-N","subclass":null,"ancestors":["Azacyclic compounds","Azolines","Carbonyl compounds","Carboximidamides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Diazines","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyrimidines","Imidazolines","Imidazopyrimidines","Monocarboxylic acids and derivatives","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","Piperidines","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyridopyrimidines","Pyrimidines and pyrimidine derivatives"],"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","Hydroxypyrimidine","Pyrimidine","Pyridine","Piperidine","1,3-diazinane","Heteroaromatic compound","2-imidazoline","Guanidine","Carboxylic acid ester","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","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/C0004161","name":"Hydroxypyrimidines","chemont_id":"CHEMONTID:0004161","description":"Organic compounds containing a hydroxyl group attached to a pyrimidine ring. 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/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/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/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/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/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/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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/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/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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["imidazopyrimidine (CHEBI:35875)","hydroxypyrimidine (CHEBI:38340)","pyridines (CHEBI:26421)","piperidines (CHEBI:26151)","organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","imidazolines (CHEBI:53095)","organic aromatic compound (CHEBI:33659)","guanidines (CHEBI:24436)","carboxylic ester (CHEBI:33308)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyridopyrimidine (CHEBI:38932)","chemical entity (CHEBI:24431)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","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"]}}