{"id":28490,"npaid":"NPA028490","original_name":"Aspergillic acid","mol_formula":"C12H20N2O2","mol_weight":"224.3040","exact_mass":"224.1525","inchikey":"IUZCDJYHMMWBBE-UHFFFAOYSA-N","smiles":"CCC(C)C1=CN=C(CC(C)C)C(=O)N1O","cluster_id":3688,"node_id":2772,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3","m_plus_h":"225.1598","m_plus_na":"247.1417","origin_reference":{"doi":"10.5281/zenodo.3959483","pmid":13549463,"authors":"James D. Dutcher","title":"ASPERGILLIC ACID: AN ANTIBIOTIC SUBSTANCE PRODUCED BY ASPERGILLUS FLAVUS: I. GENERAL PROPERTIES; FORMATION OF DESOXYASPERGILLIC ACID; STRUCTURAL CONCLUSIONS","journal":"Journal of Biological Chemistry","year":1947,"volume":"171","issue":null,"pages":"321-339"},"origin_organism":{"id":1340,"type":"Fungus","genus":"Aspergillus","species":"flavus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3959483","structure_smiles":"CCC(C)C1=CN=C(CC(C)C)C(=O)N1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001516"},{"external_db_name":"mibig","external_db_code":"BGC0002602"},{"external_db_name":"npmrd","external_db_code":"NP0004775"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001346","name":"Diazines","chemont_id":"CHEMONTID:0001346","description":"Organic compounds containing a five-member heterocyclic compound with five nitrogen atoms, and two nitrogen atoms at positions 1 and 2 (Pyridazines), 1 and 3 (Pyrimidines), or 1 and 4 (Pyrazines)."},"smiles":"CCC(C)C1=CN=C(CC(C)C)C(=O)N1O","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=IUZCDJYHMMWBBE-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},"ancestors":["Azacyclic compounds","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrazines"],"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 pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.","substituents":["Pyrazine","Heteroaromatic compound","Lactam","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000067","name":"Pyrazines","chemont_id":"CHEMONTID:0000067","description":"Compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"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 atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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/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 heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:2879","annotations":["pyrazines"]}],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrazines (CHEBI:38314)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","diazines (CHEBI:38313)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}