{"id":28905,"npaid":"NPA028905","original_name":"12,12-Dideoxydecarbamoylsaxitoxin","mol_formula":"C9H16N6O","mol_weight":"224.2680","exact_mass":"224.1386","inchikey":"JFYZIJPKLXIKLJ-ATVXKPNKSA-N","smiles":"NC1=N[C@H]2[C@H](CO)N=C(N)N3CCC[C@]23N1","cluster_id":8567,"node_id":5799,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H16N6O/c10-7-13-6-5(4-16)12-8(11)15-3-1-2-9(6,15)14-7/h5-6,16H,1-4H2,(H2,11,12)(H3,10,13,14)/t5-,6-,9+/m0/s1","m_plus_h":"225.1459","m_plus_na":"247.1278","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":9981,"type":"Bacterium","genus":"Dolichospermum","species":"circinale AWQC 131C","taxon":{"id":1843,"name":"Dolichospermum","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":748770,"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.toxicon.2018.11.301","structure_smiles":"NC1=N[C@H]2[C@H](CO)N=C(N)N3CCC[C@]23N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018923"}],"classyfire":{"class":{"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."},"smiles":"[H][C@@]12NC(=N)N[C@@]11CCCN1C(=N)N[C@@]2([H])CO","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=JFYZIJPKLXIKLJ-ATVXKPNKSA-N","subclass":null,"ancestors":["Alcohols and polyols","Azacyclic compounds","Azolidines","Carboximidamides","Chemical entities","Diazinanes","Guanidines","Hydrocarbon derivatives","Imidazolidines","Imidazopyrimidines","Imines","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary alcohols","Pyrrolidines"],"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 imidazopyrimidines. These are 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.","substituents":["Imidazopyrimidine","1,3-diazinane","Pyrrolidine","Imidazolidine","Guanidine","Azacycle","Carboximidamide","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Imine","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/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/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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","pyrrolidines (CHEBI:38260)","imidazolidines (CHEBI:38261)","guanidines (CHEBI:24436)","organonitrogen compound (CHEBI:35352)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","imidazopyrimidine (CHEBI:35875)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","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"]}}