{"id":26700,"npaid":"NPA026700","original_name":"(±)-tetrodotoxin","mol_formula":"C11H17N3O8","mol_weight":"319.2700","exact_mass":"319.1016","inchikey":"CFMYXEVWODSLAX-HUILCFQTSA-N","smiles":"NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H](C(O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO","cluster_id":7553,"node_id":5167,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9+,10-,11+/m1/s1","m_plus_h":"320.1089","m_plus_na":"342.0908","origin_reference":{"doi":"10.3390/md17120704","pmid":31847253,"authors":"Melnikova, Daria I.; Vlasenko, Anna E.; Magarlamov, Timur Yu.","title":"Stable tetrodotoxin production by Bacillus sp. Strain 1839","journal":"Marine Drugs","year":2019,"volume":"17","issue":"12","pages":null},"origin_organism":{"id":9568,"type":"Bacterium","genus":"Bacillus","species":"sp. 1839","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md17120704","structure_smiles":"NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H](C(O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00003740012%Tetrodotoxin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003740013%Tetrodotoxin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003740014%Tetrodotoxin%3"},{"external_db_name":"npmrd","external_db_code":"NP0020928"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. They are subdivided in benzodiazines and naphthyridines."},"smiles":"[H][C@]1(O)NC(=N)N[C@@]23C([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O","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=CFMYXEVWODSLAX-HUILCFQTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004789","name":"Benzodiazines","chemont_id":"CHEMONTID:0004789","description":"Aromatic heterocyclic compounds containing a benzene ring fused to a diazine ring. The diazine ring is an analogue of benzene, where two carbon atoms are replaced by nitrogen atoms."},"ancestors":["1,3-dioxanes","Alcohols and polyols","Alkanolamines","Amines","Azacyclic compounds","Benzodiazines","Carbohydrates and carbohydrate conjugates","Carboximidamides","Chemical entities","Cyclic alcohols and derivatives","Diazanaphthalenes","Diazinanes","Dioxanes","Guanidines","Hydrocarbon derivatives","Imines","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Orthocarboxylic acid derivatives","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Quinazolines","Secondary alcohols","Tertiary alcohols","Tetrodotoxins"],"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 tetrodotoxins. These are compounds structurally characterized by the presence of the tetrodotoxin skeleton, which is based on 5,7-(epoxymethanooxy)quinazolin-10-olate moiety.","substituents":["Tetrodotoxin-skeleton","Meta-dioxane","1,3-diazinane","Monosaccharide","Oxane","Cyclic alcohol","Tertiary alcohol","Guanidine","Orthocarboxylic acid derivative","Secondary alcohol","Polyol","Oxacycle","Alkanolamine","Azacycle","Carboximidamide","Primary alcohol","Alcohol","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Imine","Organic nitrogen compound","Organopnictogen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001639","name":"Tetrodotoxins","chemont_id":"CHEMONTID:0001639","description":"Compounds structurally characterized by the presence of the tetrodotoxin skeleton, which is based on 5,7-(epoxymethanooxy)quinazolin-10-olate moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000485","name":"Quinazolines","chemont_id":"CHEMONTID:0000485","description":"Compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001314","name":"1,3-dioxanes","chemont_id":"CHEMONTID:0001314","description":"Organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001236","name":"Orthocarboxylic acid derivatives","chemont_id":"CHEMONTID:0001236","description":"Organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl, aryl; X=OH, alkoxy, aryloxy, substituted amino, etc.)."},{"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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/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."},{"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)."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dioxanes (CHEBI:46926)","organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","monosaccharide (CHEBI:35381)","oxanes (CHEBI:46942)","tertiary alcohol (CHEBI:26878)","organic molecular entity (CHEBI:50860)","guanidines (CHEBI:24436)","organic hydroxy compound (CHEBI:33822)","secondary alcohol (CHEBI:35681)","organonitrogen compound (CHEBI:35352)","oxacycle (CHEBI:38104)","amino alcohol (CHEBI:22478)","polyol (CHEBI:26191)","pnictogen molecular entity (CHEBI:33302)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","quinazoline alkaloid (CHEBI:36470)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","azaarene (CHEBI:50893)","quinazolines (CHEBI:38530)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Tetrodotoxins"],"pathway_results":["Alkaloids"],"superclass_results":["Guanidine alkaloids"]}}