{"id":27229,"npaid":"NPA027229","original_name":"Decarbamoylgonyautoxin-3","mol_formula":"C9H16N6O7S","mol_weight":"352.3290","exact_mass":"352.0801","inchikey":"AJLCXXKDNUGKKH-RGDLXGNYSA-N","smiles":"NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@]23N1","cluster_id":8239,"node_id":5595,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)/t3-,4-,5-,8-/m0/s1","m_plus_h":"353.0874","m_plus_na":"375.0693","origin_reference":{"doi":"10.1002/1522-7189(1997)5:4<146::AID-NT4>3.0.CO;2-V","pmid":9407557,"authors":"Onodera H; Satake M; Oshima Y; Yasumoto T; Carmichael WW","title":"New saxitoxin analogues from the freshwater filamentous cyanobacterium Lyngbya wollei.","journal":"Natural Toxins","year":1997,"volume":"5","issue":"4","pages":"146-151"},"origin_organism":{"id":9671,"type":"Bacterium","genus":"Lyngbya","species":"wollei","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/1522-7189(1997)5:4<146::AID-NT4>3.0.CO;2-V","structure_smiles":"NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@]23N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023589"}],"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":"NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@H](OS(O)(=O)=O)C(O)(O)[C@]23N1","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=AJLCXXKDNUGKKH-RGDLXGNYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkaloids and derivatives","Alkyl sulfates","Amines","Azacyclic compounds","Azolines","Carbonyl hydrates","Carboximidamides","Chemical entities","Diazines","Guanidines","Hydrocarbon derivatives","Hydropyrimidines","Imidazolines","Imidazopyrimidines","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","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrimidines and pyrimidine derivatives","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","Hydropyrimidine","1,4,5,6-tetrahydropyrimidine","Sulfuric acid monoester","Sulfate-ester","Alkyl sulfate","Sulfuric acid ester","2-imidazoline","Organic sulfuric acid or derivatives","Pyrrolidine","Guanidine","Organoheterocyclic compound","Azacycle","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Carboximidamide","Carbonyl hydrate","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Primary alcohol","Amine","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/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/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/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/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/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/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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alkaloid (CHEBI:22315)","imidazopyrimidine (CHEBI:35875)","sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","pyrimidines (CHEBI:39447)","pyrrolidines (CHEBI:38260)","imidazolines (CHEBI:53095)","guanidines (CHEBI:24436)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","1,1-diol (CHEBI:63732)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic heterotricyclic compound (CHEBI:26979)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","sulfuric acid derivative (CHEBI:37826)","diazines (CHEBI:38313)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Saxitoxins"],"pathway_results":["Alkaloids"],"superclass_results":["Guanidine alkaloids"]}}