EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222639 - TR-2

ChEBI IDCHEBI:222639
ChEBI NameTR-2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H27N3O6
Net Charge0
Average Mass429.473
Monoisotopic Mass429.18999
SMILESCOc1ccc2c3c(nc2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
InChIInChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1
InChIKeyPIWNJAZCHHBADQ-MECALSEWSA-N
Species of MetaboliteComponentSourceComments
Aspergillus fumigatus (ncbitaxon:746128) - PubMed (1159175)
ChEBI Ontology
Outgoing Relation(s)
TR-2 (CHEBI:222639) is a β-carbolines (CHEBI:60834)
IUPAC Name 
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual XrefsDatabases
91004ChemSpider