EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:84994 - 3-(methylthio)acryloyl-CoA(4−)

ChEBI IDCHEBI:84994
ChEBI Name3-(methylthio)acryloyl-CoA(4−)
Stars
ASCII Name3-(methylthio)acryloyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3.
Last Modified16 May 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC25H36N7O17P3S2
Net Charge-4
Average Mass863.651
Monoisotopic Mass863.08439
SMILESCS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b8-5+/t14-,18-,19-,20+,24-/m1/s1
InChIKeyZGBNNHAIMKRDOC-CABWFRLRSA-J
ChEBI Ontology
Outgoing Relation(s)
3-(methylthio)acryloyl-CoA(4−) (CHEBI:84994) is a acyl-CoA(4−) (CHEBI:58342)
3-(methylthio)acryloyl-CoA(4−) (CHEBI:84994) is conjugate base of 3-(methylthio)acryloyl-CoA (CHEBI:85528)
Incoming Relation(s)
3-(methylthio)acryloyl-CoA (CHEBI:85528) is conjugate acid of 3-(methylthio)acryloyl-CoA(4−) (CHEBI:84994)
Synonym  Source
methylthioacryloyl-CoAMetaCyc
UniProt Name  Source
3-(methylsulfanyl)acryloyl-CoAUniProt
Manual XrefsDatabases
CPD-13547MetaCyc
Citations