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

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ChEBI Name 3-(methylthio)acryloyl-CoA
ChEBI ID CHEBI:85528
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C25H40N7O17P3S2
Net Charge 0
Average Mass 867.67300
Monoisotopic Mass 867.11350
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)/b8-5+/t14-,18-,19-,20+,24-/m1/s1
InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-N
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
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
3-(methylthio)acryloyl-coenzyme A ChEBI
methylthioacryloyl-CoA MetaCyc
Manual Xrefs Databases
1GZ PDBeChem
CPD-13547 MetaCyc
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Last Modified
22 April 2015