{"id":27621,"npaid":"NPA027621","original_name":"Gonyautoxin-4","mol_formula":"C10H17N7O9S","mol_weight":"411.3530","exact_mass":"411.0808","inchikey":"CETRDCWBMBILAL-LJRZAWCWSA-N","smiles":"N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1C[C@H](OS(=O)(=O)O)C3(O)O","cluster_id":8239,"node_id":5595,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/t3-,4-,5-,9-/m0/s1","m_plus_h":"412.0881","m_plus_na":"434.0700","origin_reference":{"doi":"10.1016/j.toxicon.2018.11.301","pmid":30471380,"authors":"D'Agostino PM; Boundy MJ; Harwood TD; Carmichael WW; Neilan BA; Wood SA","title":"Re-evaluation of paralytic shellfish toxin profiles in cyanobacteria using hydrophilic interaction liquid chromatography-tandem mass spectrometry.","journal":"Toxicon","year":2019,"volume":"158","issue":null,"pages":"1-7"},"origin_organism":{"id":9569,"type":"Bacterium","genus":"Unknown","species":"sp.","taxon":{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117,"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":"10.1016/j.toxicon.2018.11.301","structure_smiles":"N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1C[C@H](OS(=O)(=O)O)C3(O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018930"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001800","name":"Saxitoxins, gonyautoxins, and derivatives","chemont_id":"CHEMONTID:0001800","description":"Compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton."},"smiles":"NC(=O)OC[C@H]1[C@@H]2N=C(N)N[C@]22N(C[C@H](OS(O)(=O)=O)C2(O)O)C(=N)N1O","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=CETRDCWBMBILAL-LJRZAWCWSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkaloids and derivatives","Alkyl sulfates","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolines","Carbamate esters","Carbamic acids and derivatives","Carbonyl compounds","Carbonyl hydrates","Carboximidamides","Carboxylic acids and derivatives","Chemical entities","Diazinanes","Guanidines","Hydrocarbon derivatives","Imidazolines","Imidazopyrimidines","Imines","N-hydroxyguanidines","Organic 1,3-dipolar compounds","Organic 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","Phenylpropanoids and polyketides","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Saxitoxins, gonyautoxins, and derivatives","Sulfuric acid esters","Sulfuric acid monoesters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. These are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.","substituents":["Saxitoxin-gonyautoxin skeleton","Imidazopyrimidine","Alkaloid or derivatives","1,3-diazinane","Sulfuric acid monoester","Sulfate-ester","N-hydroxyguanidine","Alkyl sulfate","Sulfuric acid ester","Carbamic acid ester","Pyrrolidine","2-imidazoline","Organic sulfuric acid or derivatives","Guanidine","Azacycle","Carbonyl hydrate","Carboximidamide","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Hydrocarbon derivative","Organonitrogen compound","Imine","Organic nitrogen compound","Organooxygen compound","Organic oxygen compound","Amine","Carbonyl group","Organic oxide","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001800","name":"Saxitoxins, gonyautoxins, and derivatives","chemont_id":"CHEMONTID:0001800","description":"Compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000279","name":"Alkaloids and derivatives","chemont_id":"CHEMONTID:0000279","description":"Naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus."},{"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/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/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/C0003280","name":"N-hydroxyguanidines","chemont_id":"CHEMONTID:0003280","description":"Compounds containing a guanidine group in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/C0001605","name":"Carbonyl hydrates","chemont_id":"CHEMONTID:0001605","description":"Organic compounds containing two hydroxyl groups attached to a 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/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/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."},{"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)."},{"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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alkaloid (CHEBI:22315)","imidazopyrimidine (CHEBI:35875)","sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heteromonocyclic compound (CHEBI:25693)","guanidines (CHEBI:24436)","pyrrolidines (CHEBI:38260)","carbamate ester (CHEBI:23003)","imidazolines (CHEBI:53095)","polyol (CHEBI:26191)","organonitrogen compound (CHEBI:35352)","1,1-diol (CHEBI:63732)","dipolar compound (CHEBI:51151)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","amine (CHEBI:32952)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","organic heterotricyclic compound (CHEBI:26979)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","sulfuric acid derivative (CHEBI:37826)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","carbon oxoacid (CHEBI:35605)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Saxitoxins"],"pathway_results":["Alkaloids"],"superclass_results":["Guanidine alkaloids"]}}