EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:145422 - rigosertib(1−)

ChEBI IDCHEBI:145422
ChEBI Namerigosertib(1−)
Stars
ASCII Namerigosertib(1-)
DefinitionA monocarboxylic acid anion that is the conjugate base of rigosertib, resulting from the deprotonation of the carboxy group. The major species at pH 7.3.
Last Modified19 November 2019
SubmitterAdnan
DownloadsMolfile
FormulaC21H24NO8S
Net Charge-1
Average Mass450.489
Monoisotopic Mass450.12281
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1
InChIInChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/p-1/b8-7+
InChIKeyOWBFCJROIKNMGD-BQYQJAHWSA-M
ChEBI Ontology
Outgoing Relation(s)
rigosertib(1−) (CHEBI:145422) is a monocarboxylic acid anion (CHEBI:35757)
rigosertib(1−) (CHEBI:145422) is conjugate base of rigosertib (CHEBI:145417)
Incoming Relation(s)
rigosertib sodium (CHEBI:145421) has part rigosertib(1−) (CHEBI:145422)
rigosertib (CHEBI:145417) is conjugate acid of rigosertib(1−) (CHEBI:145422)
IUPAC Name 
[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetate
Synonym  Source
rigosertib anionChEBI