EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:227402 - (1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

ChEBI IDCHEBI:227402
ChEBI Name(1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H28N4O2
Net Charge0
Average Mass440.547
Monoisotopic Mass440.22123
SMILESC=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4cnc5ccccc45)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C27H28N4O2/c1-4-26(2,3)27-14-22-23(32)29-21(13-16-15-28-19-11-7-5-9-17(16)19)24(33)31(22)25(27)30-20-12-8-6-10-18(20)27/h4-12,15,21-22,25,28,30H,1,13-14H2,2-3H3,(H,29,32)/t21-,22-,25-,27+/m0/s1
InChIKeyVBYPRAJLFYXBBP-ISRVLWJBSA-N
Species of MetaboliteComponentSourceComments
Nocardiopsisspecies (ncbitaxon:310350) - PubMed (25899127)
ChEBI Ontology
Outgoing Relation(s)
(1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CHEBI:227402) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,4S,7S,9R)-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual XrefsDatabases
40256652ChemSpider