EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:40713 - (2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol

ChEBI IDCHEBI:40713
ChEBI Name(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol
Stars
ASCII Name(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol
Last Modified17 October 2009
DownloadsMolfile
FormulaC27H29NO4S
Net Charge0
Average Mass463.599
Monoisotopic Mass463.18173
SMILES[H]Oc1c([H])c([H])c([C@@]2([H])Sc3c([H])c(O[H])c([H])c([H])c3O[C@@]2([H])c2c([H])c([H])c(OC([H])([H])[C@]([H])(N3C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])c([H])c2[H])c([H])c1[H]
InChIInChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1
InChIKeyUZOOIPXOYYJULJ-BLIZRMSTSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol (CHEBI:40713) is a N-alkylpyrrolidine (CHEBI:46775)
(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol (CHEBI:40713) is a benzoxathiin (CHEBI:46671)
Synonyms  Source
(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OLPDBeChem
(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-olPDBeChem
Manual XrefsDatabases
AITPDBeChem