EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:62606 - trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid

ChEBI IDCHEBI:62606
ChEBI Nametrans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
Stars
ASCII Nametrans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
DefinitionA 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has E-geometry.
Last Modified13 July 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC12H8O4S
Net Charge0
Average Mass248.259
Monoisotopic Mass248.01433
SMILESO=C(O)C(=O)/C=C/c1sc2ccccc2c1O
InChIInChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5+
InChIKeyCSURGFUIIZATMZ-AATRIKPKSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62606) is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62604)
trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62606) is conjugate acid of trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate (CHEBI:27056)
Incoming Relation(s)
trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate (CHEBI:27056) is conjugate base of trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid (CHEBI:62606)
IUPAC Name 
(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid