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

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 3-(methylthio)acryloyl-CoA(4−) ChEBI ID CHEBI:84994 ChEBI ASCII Name 3-(methylthio)acryloyl-CoA(4-) Definition An 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C25H36N7O17P3S2 Net Charge -4 Average Mass 863.64400 Monoisotopic Mass 863.08439 InChI InChI=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 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-J SMILES CS\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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 ChEBI Ontology Outgoing 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 3-(methylthio)acryloyl-CoA (CHEBI:85528) is conjugate acid of 3-(methylthio)acryloyl-CoA(4−) (CHEBI:84994) Synonyms Sources 3-(methylsulfanyl)acryloyl-CoA UniProt methylthioacryloyl-CoA MetaCyc Manual Xref Database CPD-13547 MetaCyc View more database links Citation Type Source 23704947 PubMed citation SUBMITTER Last Modified 16 May 2017