{"id":9507,"npaid":"NPA009507","original_name":"Chrysogine","mol_formula":"C10H10N2O2","mol_weight":"190.2020","exact_mass":"190.0742","inchikey":"BMBSGGZMJQTQSO-LURJTMIESA-N","smiles":"C[C@@H](C1=NC2=CC=CC=C2C(=O)N1)O","cluster_id":2956,"node_id":204,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m0/s1","m_plus_h":"191.0815","m_plus_na":"213.0634","origin_reference":{"doi":"10.1016/0040-4039(92)88083-h","pmid":null,"authors":"Niederer; Tamm; Zurcher","title":"Nitrogen containing metabolites of Fusarium sambucinum","journal":"Tetrahedron Letters","year":1992,"volume":"33","issue":"28","pages":"3997-4000"},"origin_organism":{"id":2640,"type":"Fungus","genus":"Fusarium","species":"sambucinum","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4039(92)88083-h","structure_smiles":"C[C@@H](C1=NC2=CC=CC=C2C(=O)N1)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001545"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004688983%3%2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848915%NCGC00180442-02!2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one%1!CCMSLIB00000848916%NCGC00180442-02!2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969566%Suspect related to NCGC00180442-02!2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one (predicted molecular formula: unknown) with delta m/z 43.991 (putative explanation: Ala->Asp substitution|Carboxylation; atomic difference: 1C,2O|1C,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969567%Suspect related to NCGC00180442-02!2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one (predicted molecular formula: unknown) with delta m/z 58.005 (putative explanation: Ala->Glu substitution|Gly->Asp substitution|Iodoacetic acid derivative|unspecified|unspecified; atomic difference: 2C,2H,2O|2C,2H,2O|2C,2H,2O|2C,2H,2O|3N,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004688982%3%2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129769%Suspect related to NCGC00180442-02!2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one (predicted molecular formula SIRIUS: unknown / BUDDY: C11H10N2O4) with delta m/z 43.991 (putative explanation: Ala->Asp substitution|Carboxylation; atomic difference: 1C,2O|1C,2O) [M+C2H3N+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129770%Suspect related to NCGC00180442-02!2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one (predicted molecular formula SIRIUS: unknown / BUDDY: C12H12N2O4) with delta m/z 58.005 (putative explanation: Ala->Glu substitution|Gly->Asp substitution|Iodoacetic acid derivative|unspecified|unspecified; atomic difference: 2C,2H,2O|2C,2H,2O|2C,2H,2O|2C,2H,2O|3N,1O) [M+C2H3N+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0068330"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=BMBSGGZMJQTQSO-LURJTMIESA-N"}],"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. 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Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrimidone (CHEBI:38337)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","quinazolines (CHEBI:38530)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","azaarene (CHEBI:50893)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinazoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}