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

ChEBI IDCHEBI:71313
ChEBI Name4-carboxy-2-thioxobutanoyl-CoA
Stars
DefinitionAn 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.
Last Modified7 December 2012
SubmitterSteve
DownloadsMolfile
FormulaC26H40N7O19P3S2
Net Charge0
Average Mass911.692
Monoisotopic Mass911.10332
SMILESCC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)O
InChIInChI=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
InChIKeyXGUNDVGKYLCWSV-FZEDXVDRSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
4-carboxy-2-thioxobutanoyl-coenzyme AChEBI
2-thioxoglutaryl-CoAChEBI
2-thioxoglutaryl-coenzyme AChEBI