CHEBI:82815 - 3-(methylthio)propanoyl-CoA(4−)

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ChEBI Name 3-(methylthio)propanoyl-CoA(4−)
ChEBI ID CHEBI:82815
ChEBI ASCII Name 3-(methylthio)propanoyl-CoA(4-)
Definition An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C25H38N7O17P3S2
Net Charge -4
Average Mass 865.65900
Monoisotopic Mass 865.10004
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)/p-4/t14-,18-,19-,20+,24-/m1/s1
InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-J
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
ChEBI Ontology
Outgoing 3-(methylthio)propanoyl-CoA(4−) (CHEBI:82815) is a acyl-CoA(4−) (CHEBI:58342)
3-(methylthio)propanoyl-CoA(4−) (CHEBI:82815) is conjugate base of 3-(methylthio)propanoyl-CoA (CHEBI:83579)
Incoming 3-(methylthio)propanoyl-CoA (CHEBI:83579) is conjugate acid of 3-(methylthio)propanoyl-CoA(4−) (CHEBI:82815)
Synonym Source
3-(methylsulfanyl)propanoyl-CoA UniProt
Manual Xref Database
CPD-13546 MetaCyc
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Citations Types Sources
21562561 PubMed citation SUBMITTER
24443527 PubMed citation SUBMITTER
Last Modified
16 May 2017