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CHEBI:85528 - 3-(methylthio)acryloyl-CoA

ChEBI IDCHEBI:85528
ChEBI Name3-(methylthio)acryloyl-CoA
Stars
DefinitionAn acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid.
Last Modified22 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC25H40N7O17P3S2
Net Charge0
Average Mass867.683
Monoisotopic Mass867.11349
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)/b8-5+/t14-,18-,19-,20+,24-/m1/s1
InChIKeyZGBNNHAIMKRDOC-CABWFRLRSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-(methylthio)acryloyl-CoA (CHEBI:85528) is a acyl-CoA (CHEBI:17984)
3-(methylthio)acryloyl-CoA (CHEBI:85528) is conjugate acid of 3-(methylthio)acryloyl-CoA(4−) (CHEBI:84994)
Incoming Relation(s)
3-(methylthio)acryloyl-CoA(4−) (CHEBI:84994) is conjugate base of 3-(methylthio)acryloyl-CoA (CHEBI:85528)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-(methylthio)acryloyl-coenzyme AChEBI
methylthioacryloyl-CoAMetaCyc
Manual XrefsDatabases
CPD-13547MetaCyc
1GZPDBeChem