{"id":11668,"npaid":"NPA011668","original_name":"Calvatic acid","mol_formula":"C8H5N3O3","mol_weight":"191.1460","exact_mass":"191.0331","inchikey":"LDRFVNKBORCKQS-KHPPLWFESA-N","smiles":"N#C/N=[N+](\\[O-])C1:C:C:C(C(=O)O):C:C:1","cluster_id":4485,"node_id":3285,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H5N3O3/c9-5-10-11(14)7-3-1-6(2-4-7)8(12)13/h1-4H,(H,12,13)/b11-10-","m_plus_h":"192.0404","m_plus_na":"214.0223","origin_reference":{"doi":"10.7164/antibiotics.28.87","pmid":1126871,"authors":"Umezawa, H; Takeuchi, T; Iinuma, H; Ito, M; Ishizuka, M","title":"A new antibiotic, calvatic acid","journal":"Journal of Antibiotics","year":1975,"volume":"28","issue":"1","pages":"87"},"origin_organism":{"id":1012,"type":"Fungus","genus":"Calvatia","species":"craniformis","taxon":{"id":1371,"name":"Calvatia","rank":"genus","taxon_db":"mycobank","external_id":"19051","ncbi_id":68761,"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":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.28.87","structure_smiles":"N#C/N=[N+](\\[O-])C1:C:C:C(C(=O)O):C:C:1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003631"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"OC(=O)c1ccc(cc1)[N+](\\[O-])=N\\C#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=LDRFVNKBORCKQS-KHPPLWFESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["Allyl-type 1,3-dipolar organic compounds","Azoxy compounds","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic zwitterions","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.","substituents":["Benzoic acid","Benzoyl","Azoxy compound","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Organooxygen compound","Organonitrogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002037","name":"Azoxy compounds","chemont_id":"CHEMONTID:0002037","description":"Organic compounds sharing a common functional group with the general structure RN=N+(O-)R."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","azoxy compound (CHEBI:37390)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzoic acids (CHEBI:22723)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","dipolar compound (CHEBI:51151)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Aminoacids"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Small peptides"]}}