{"id":5162,"npaid":"NPA005162","original_name":"Fumiquinazoline A","mol_formula":"C24H23N5O4","mol_weight":"445.4790","exact_mass":"445.1750","inchikey":"DQQCCKFZJNINST-VCPZKGNQSA-N","smiles":"C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O","cluster_id":542,"node_id":484,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1","m_plus_h":"446.1823","m_plus_na":"468.1642","origin_reference":{"doi":"10.1016/s0040-4039(00)91690-3","pmid":null,"authors":"Numata; Takahashi; Matsushita; Miyamoto; Kawai; Usami; Matsumura; Inoue; Ohishi; Shingu","title":"Fumiquinazolines, novel metabolites of a fungus isolated from a saltfish","journal":"Tetrahedron Letters","year":1992,"volume":"33","issue":"12","pages":"1621-1624"},"origin_organism":{"id":34,"type":"Fungus","genus":"Aspergillus","species":"fumigatus","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":"10.1016/s0040-4039(00)91690-3","structure_smiles":"C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000355"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971693%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C24H21N5O4) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971694%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C22H27N3O8) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971695%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C24H25N5O5) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971696%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C13H25N11O9) with delta m/z 34.005 (putative explanation: Hydroxylation, epoxidation|unspecified; atomic difference: 2H,2O|2H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971697%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C26H25N5O4) with delta m/z 44.026 (putative explanation: Ethanolation|Gly->Thr substitution|PEG repeat unit|unspecified; atomic difference: 2C,4H,1O|2C,4H,1O|2C,4H,1O|2H,3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971698%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C21H23N11O4) with delta m/z 48.019 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971699%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C15H27N11O8) with delta m/z 62.037 (putative explanation: unspecified; atomic difference: 2C,6H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971700%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C20H31N3O6S2) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971701%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula: C20H33N5O9) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971702%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C24H19N5O3) with delta m/z -20.026 (putative explanation: Formation of five membered aromatic heterocycle; atomic difference: -4H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971703%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C24H21N5O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971704%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C24H21N5O4) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971705%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C19H22N6O7) with delta m/z 0.984 (putative explanation: Asn->Asp substitution|Deamidation|Gln->Glu substitution|Amide hydroxylation; atomic difference: -1H,-1N,1O|-1H,-1N,1O|-1H,-1N,1O|1O,-1N,-1H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971706%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C25H25N5O4) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971707%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C19H23N7O7) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971708%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C26H25N5O4) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971709%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C20H25N7O7) with delta m/z 30.011 (putative explanation: Ala->Thr substitution|Gly->Ser substitution|desmethylation + reduction of sulfoxide|formaldehyde induced modifications|hydroxymethyl; atomic difference: 1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971710%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula: C15H27N11O8) with delta m/z 44.026 (putative explanation: Ethanolation|Gly->Thr substitution|PEG repeat unit|unspecified; atomic difference: 2C,4H,1O|2C,4H,1O|2C,4H,1O|2H,3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000854451%NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-%1!CCMSLIB00000854453%NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-%1!CCMSLIB00000849262%NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-%1!CCMSLIB00000849265%NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131896%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C24H21N5O4 / BUDDY: C24H21N5O4) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131897%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C22H27N3O8 / BUDDY: C24H23N5O5) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131898%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C24H25N5O5 / BUDDY: C24H25N5O5) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131899%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C13H25N11O9 / BUDDY: C23H29NO10) with delta m/z 34.005 (putative explanation: Hydroxylation, epoxidation|unspecified; atomic difference: 2H,2O|2H,2O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131900%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C26H25N5O4 / BUDDY: C26H27N5O5) with delta m/z 44.026 (putative explanation: Ethanolation|Gly->Thr substitution|PEG repeat unit|unspecified; atomic difference: 2C,4H,1O|2C,4H,1O|2C,4H,1O|2H,3N) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131901%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C21H23N11O4 / BUDDY: C24H31NO10) with delta m/z 48.019 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131902%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C15H27N11O8 / BUDDY: C31H29N3O4) with delta m/z 62.037 (putative explanation: unspecified; atomic difference: 2C,6H,2O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131903%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C20H31N3O6S2 / BUDDY: C25H23N5O5) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131904%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- (predicted molecular formula SIRIUS: C20H33N5O9 / BUDDY: C27H29N5O4) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131905%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C24H19N5O3 / BUDDY: C24H19N5O3) with delta m/z -20.026 (putative explanation: Formation of five membered aromatic heterocycle; atomic difference: -4H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131906%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C24H21N5O3 / BUDDY: C24H21N5O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131907%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C24H21N5O4 / BUDDY: C24H21N5O4) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131908%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C19H22N6O7 / BUDDY: C24H22N4O5) with delta m/z 0.984 (putative explanation: Asn->Asp substitution|Deamidation|Gln->Glu substitution|Amide hydroxylation; atomic difference: -1H,-1N,1O|-1H,-1N,1O|-1H,-1N,1O|1O,-1N,-1H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131909%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C25H25N5O4 / BUDDY: C25H25N5O4) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131910%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C19H23N7O7 / BUDDY: C24H23N5O5) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131911%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C26H25N5O4 / BUDDY: C26H25N5O4) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131913%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C15H27N11O8 / BUDDY: C31H27N3O3) with delta m/z 44.026 (putative explanation: Ethanolation|Gly->Thr substitution|PEG repeat unit|unspecified; atomic difference: 2C,4H,1O|2C,4H,1O|2C,4H,1O|2H,3N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131912%Suspect related to NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, (Fumiquinazoline A) (predicted molecular formula SIRIUS: C20H25N7O7 / BUDDY: C24H29NO9) with delta m/z 30.011 (putative explanation: Ala->Thr substitution|Gly->Ser substitution|desmethylation + reduction of sulfoxide|formaldehyde induced modifications|hydroxymethyl; atomic difference: 1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0069893"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=DQQCCKFZJNINST-VCPZKGNQSA-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. They are subdivided in benzodiazines and naphthyridines."},"smiles":"C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@H]1N2C(=O)C3=CC=CC=C3N=C2[C@H](C)NC1=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=DQQCCKFZJNINST-VCPZKGNQSA-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":["Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolidines","Benzenoids","Benzodiazines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Diazanaphthalenes","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazolidines","Imidazolidinones","Indoles and derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrimidines and pyrimidine derivatives","Pyrimidones","Quinazolines","Secondary amines","Secondary carboxylic acid amides","Tertiary alcohols","Tertiary carboxylic acid amides"],"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 quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.","substituents":["Alpha-amino acid or derivatives","Quinazoline","Indole or derivatives","Pyrimidone","Imidazolidinone","Pyrimidine","Benzenoid","Heteroaromatic compound","Tertiary carboxylic acid amide","Tertiary alcohol","Imidazolidine","Secondary carboxylic acid amide","Amino acid or derivatives","Carboxamide group","Lactam","Secondary amine","Azacycle","Carboxylic acid derivative","Secondary aliphatic amine","Hydrocarbon derivative","Alcohol","Organic oxygen compound","Organonitrogen compound","Organooxygen compound","Organic nitrogen compound","Carbonyl group","Organopnictogen compound","Organic oxide","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. 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/C0001149","name":"Imidazolidinones","chemont_id":"CHEMONTID:0001149","description":"Organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:64546","annotations":["pyrazinoquinazoline","fumiquinazoline","imidazoindole"]}],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","pyrimidone (CHEBI:38337)","imidazolidinone (CHEBI:55370)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","quinazolines (CHEBI:38530)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","imidazolidines (CHEBI:38261)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","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"]}}