CHEBI:71313 - 4-carboxy-2-thioxobutanoyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-carboxy-2-thioxobutanoyl-CoA
ChEBI ID CHEBI:71313
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C26H40N7O19P3S2
Net Charge 0
Average Mass 911.68300
Monoisotopic Mass 911.10333
InChI InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,18-,19-,20?,24-/m1/s1
InChIKey XGUNDVGKYLCWSV-FZEDXVDRSA-N
SMILES CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(O)=O
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 4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313) is a acyl-CoA (CHEBI:17984)
4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313) is conjugate acid of 4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277)
4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313) is tautomer of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA (CHEBI:71243)
Incoming 4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277) is conjugate base of 4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313)
(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA (CHEBI:71243) is tautomer of 4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313)
IUPAC Name
5'-O-[{[(4-{[3-({2-[(4-carboxy-2-thioxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonyms Sources
2-thioxoglutaryl-CoA ChEBI
2-thioxoglutaryl-coenzyme A ChEBI
4-carboxy-2-thioxobutanoyl-coenzyme A ChEBI
Last Modified
07 December 2012