CHEBI:83579 - 3-(methylthio)propanoyl-CoA

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ChEBI Name 3-(methylthio)propanoyl-CoA
ChEBI ID CHEBI:83579
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C25H42N7O17P3S2
Net Charge 0
Average Mass 869.68900
Monoisotopic Mass 869.12915
InChI InChI=1S/C25H42N7O17P3S2/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/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-N
SMILES CSCCC(=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)propanoyl-CoA (CHEBI:83579) has functional parent 3-(methylthio)propionic acid (CHEBI:1438)
3-(methylthio)propanoyl-CoA (CHEBI:83579) is a acyl-CoA (CHEBI:17984)
3-(methylthio)propanoyl-CoA (CHEBI:83579) is conjugate acid of 3-(methylthio)propanoyl-CoA(4−) (CHEBI:82815)
Incoming 3-(methylthio)propanoyl-CoA(4−) (CHEBI:82815) is conjugate base of 3-(methylthio)propanoyl-CoA (CHEBI:83579)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[3-(methylsulfanyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonym Source
3-(methylthio)propanoyl-coenzyme A ChEBI
Manual Xref Database
CPD-13546 MetaCyc
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Last Modified
04 November 2014