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CHEBI:229232 - etrasimod(1−)

ChEBI IDCHEBI:229232
ChEBI Nameetrasimod(1−)
Stars
ASCII Nameetrasimod(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3.
Last Modified18 January 2024
SubmitterAdnan
DownloadsMolfile
FormulaC26H25F3NO3
Net Charge-1
Average Mass456.484
Monoisotopic Mass456.17920
SMILESO=C([O-])C[C@H]1CCc2c1nc1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/p-1/t17-/m1/s1
InChIKeyMVGWUTBTXDYMND-QGZVFWFLSA-M
ChEBI Ontology
Outgoing Relation(s)
etrasimod(1−) (CHEBI:229232) is a monocarboxylic acid anion (CHEBI:35757)
etrasimod(1−) (CHEBI:229232) is conjugate base of etrasimod (CHEBI:229230)
Incoming Relation(s)
etrasimod arginine (CHEBI:229231) has part etrasimod(1−) (CHEBI:229232)
etrasimod (CHEBI:229230) is conjugate acid of etrasimod(1−) (CHEBI:229232)
IUPAC Name 
[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)benzyl]oxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
Synonyms  Source
etrasimod anionChEBI
APD334 anionChEBI