{"id":2523,"npaid":"NPA002523","original_name":"Cortamidine oxide","mol_formula":"C13H17N3O4S2","mol_weight":"343.4300","exact_mass":"343.0660","inchikey":"LEYBVURHXWEUTG-JTQLQIEISA-N","smiles":"O=C(O)[C@H](CSSC1:C:C:C:C:[N+]:1[O-])NC1=[N+]([O-])CCCC1","cluster_id":1488,"node_id":1222,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H17N3O4S2/c17-13(18)10(14-11-5-1-3-7-15(11)19)9-21-22-12-6-2-4-8-16(12)20/h2,4,6,8,10,14H,1,3,5,7,9H2,(H,17,18)/t10-/m0/s1","m_plus_h":"344.0733","m_plus_na":"366.0552","origin_reference":{"doi":"10.1021/np000408","pmid":11277751,"authors":"Nicholas; Blunt; Munro","title":"Cortamidine oxide, a novel disulfide metabolite from the New Zealand basidiomycete (mushroom) cortinarius species","journal":"Journal of Natural Products","year":2001,"volume":"64","issue":"3","pages":"341-344"},"origin_organism":{"id":1002,"type":"Fungus","genus":"Cortinarius","species":"sp.","taxon":{"id":1456,"name":"Cortinarius","rank":"genus","taxon_db":"mycobank","external_id":"17391","ncbi_id":34451,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1455,"name":"Cortinariaceae","rank":"family","taxon_db":"mycobank","external_id":"80649","ncbi_id":34450}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000408","structure_smiles":"O=C(O)[C@H](CSSC1:C:C:C:C:[N+]:1[O-])NC1=[N+]([O-])CCCC1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003641"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"OC(=O)[C@H](CSSc1cccc[n+]1[O-])NC1=[N+]([O-])CCCC1","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=LEYBVURHXWEUTG-JTQLQIEISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Allyl-type 1,3-dipolar organic compounds","Alpha amino acids","Alpha amino acids and derivatives","Amidines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxamidines","Carboximidamides","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cysteine and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyridines","L-alpha-amino acids","Monocarboxylic acids and derivatives","Nitrones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyridinium derivatives","Sulfenyl compounds","Tetrahydropyridines"],"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 cysteine and derivatives. 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compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004146","name":"L-alpha-amino acids","chemont_id":"CHEMONTID:0004146","description":"Alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001934","name":"Tetrahydropyridines","chemont_id":"CHEMONTID:0001934","description":"Derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001764","name":"Pyridinium derivatives","chemont_id":"CHEMONTID:0001764","description":"Compounds containing a pyridinium ring, which is the cationic form of pyridine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero 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group."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["L-alpha-amino acid (CHEBI:15705)","tetrahydropyridine (CHEBI:26921)","pyridinium ion (CHEBI:50334)","organic aromatic compound (CHEBI:33659)","nitrone (CHEBI:77477)","organic disulfide (CHEBI:35489)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxamidine (CHEBI:35359)","organonitrogen compound (CHEBI:35352)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","dipolar compound (CHEBI:51151)","organosulfur compound (CHEBI:33261)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","cysteine derivative (CHEBI:23509)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","alpha-amino acid (CHEBI:33704)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","nitrogen molecular entity (CHEBI:51143)","amidine (CHEBI:2634)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}