{"id":33435,"npaid":"NPA033435","original_name":"Guanitoxin","mol_formula":"C7H17N4O4P","mol_weight":"252.2110","exact_mass":"252.0987","inchikey":"FYXHGVMFJYHPFX-LURJTMIESA-N","smiles":"COP(=O)(O)ON1C(N)=NC[C@H]1CN(C)C","cluster_id":9622,"node_id":6434,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m0/s1","m_plus_h":"253.1060","m_plus_na":"275.0879","origin_reference":{"doi":"10.1021/ja00202a057","pmid":null,"authors":"Shigeki Matsunaga, Richard E. Moore, Walter P. Niemczura, and Wayne W. Carmichael","title":"Anatoxin-a(s), a potent anticholinesterase from Anabaena flos-aquae","journal":"Journal of the American Chemical Society","year":1989,"volume":"111","issue":"20","pages":"8021-8023"},"origin_organism":{"id":10803,"type":"Bacterium","genus":"Anabaena","species":"flos-aquae","taxon":{"id":421,"name":"Anabaena","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1163,"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":"10.1021/ja00202a057","structure_smiles":"COP(=O)(O)ON1C(N)=NC[C@H]1CN(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0174793"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000402","name":"Organic phosphoric acids and derivatives","chemont_id":"CHEMONTID:0000402","description":"Organic compounds containing phosphoric acid or a derivative thereof."},"smiles":"COP(O)(=O)ON1[C@H](CN(C)C)CNC1=N","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=FYXHGVMFJYHPFX-LURJTMIESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000408","name":"Phosphate esters","chemont_id":"CHEMONTID:0000408","description":"Organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N,  or halogen atom; R3 = organyl group."},"ancestors":["Alkyl phosphates","Amines","Azacyclic compounds","Azolidines","Carboximidamides","Chemical entities","Guanidines","Hydrocarbon derivatives","Imidazolidines","Imines","Monoalkyl phosphates","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic phosphoric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phosphate esters","Tertiary amines","Trialkylamines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.","substituents":["Monoalkyl phosphate","Imidazolidine","Guanidine","Tertiary amine","Tertiary aliphatic amine","Carboximidamide","Azacycle","Organoheterocyclic compound","Amine","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Imine","Organic oxygen compound","Organic nitrogen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003458","name":"Monoalkyl phosphates","chemont_id":"CHEMONTID:0003458","description":"Organic compounds containing a phosphate group that is linked to exactly one alkyl chain."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003457","name":"Alkyl phosphates","chemont_id":"CHEMONTID:0003457","description":"Organic compounds containing a phosphate group that is linked to one or more alkyl chains."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000250","name":"Imidazolidines","chemont_id":"CHEMONTID:0000250","description":"Organic compounds containing an imidazolidine ring, which is a saturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only single bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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)."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["imidazolidines (CHEBI:38261)","tertiary amino compound (CHEBI:50996)","guanidines (CHEBI:24436)","organonitrogen compound (CHEBI:35352)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","monoalkyl phosphate (CHEBI:25381)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","oxygen molecular entity (CHEBI:25806)","phosphoric acid derivative (CHEBI:26079)","phosphoric ester (CHEBI:37734)","alkyl phosphate (CHEBI:22324)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}