EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:117301 - 2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester

ChEBI IDCHEBI:117301
ChEBI Name2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester
Stars
DownloadsMolfile
FormulaC21H22FNO7S
Net Charge0
Average Mass451.472
Monoisotopic Mass451.11010
SMILESCOC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17-,19-,21+/m0/s1
InChIKeyKRPAMDJISYPLOJ-HIUUTZCYSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester (CHEBI:117301) is a sulfonamide (CHEBI:35358)
Manual XrefsDatabases
LSM-28750LINCS