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CHEBI:205993 - Neoxaline

ChEBI IDCHEBI:205993
ChEBI NameNeoxaline
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25N5O4
Net Charge0
Average Mass435.484
Monoisotopic Mass435.19065
SMILESC=CC(C)(C)[C@]12CC(O)C(=O)N3/C(=C/c4cncn4)C(=O)N[C@@]31N(OC)c1ccccc12
InChIInChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18?,22-,23-/m1/s1
InChIKeyHHLNXXASUKFCCX-VUHGFIBQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1248/cpb.28.2987)
ChEBI Ontology
Outgoing Relation(s)
Neoxaline (CHEBI:205993) is a pyridoindole (CHEBI:48888)
IUPAC Name 
(1R,9S,14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
Manual XrefsDatabases
10276693ChemSpider