EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:117539 - 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester

ChEBI IDCHEBI:117539
ChEBI Name2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
Stars
DownloadsMolfile
FormulaC23H23F3N2O6
Net Charge0
Average Mass480.439
Monoisotopic Mass480.15082
SMILESCOC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17+,19+,21-/m1/s1
InChIKeyMSQUSFAFSKSPPL-ZWVMGRIOSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester (CHEBI:117539) is a ureas (CHEBI:47857)
Manual XrefsDatabases
LSM-28988LINCS