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CHEBI:71277 - 4-carboxylato-2-thioxobutanoyl-CoA(5−)

ChEBI IDCHEBI:71277
ChEBI Name4-carboxylato-2-thioxobutanoyl-CoA(5−)
Stars
ASCII Name4-carboxylato-2-thioxobutanoyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA
Last Modified24 November 2014
SubmitterMaria Jose
DownloadsMolfile
FormulaC26H35N7O19P3S2
Net Charge-5
Average Mass906.652
Monoisotopic Mass906.06694
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)/p-5/t13-,18-,19-,20?,24-/m1/s1
InChIKeyXGUNDVGKYLCWSV-FZEDXVDRSA-I
ChEBI Ontology
Outgoing Relation(s)
4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277) is a acyl-CoA oxoanion (CHEBI:58946)
4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277) is conjugate base of 4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313)
4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277) is tautomer of (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239)
Incoming Relation(s)
4-carboxy-2-thioxobutanoyl-CoA (CHEBI:71313) is conjugate acid of 4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277)
(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239) is tautomer of 4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277)
IUPAC Name 
5'-O-({[(4-{[3-({2-[(4-carboxylato-2-thioxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3'-O-phosphonatoadenosine
Synonym  Source
4-carboxylato-2-thioxobutanoyl-coenzyme A(5−)ChEBI
UniProt Name  Source
4-carboxy-2-thioxobutanoyl-CoAUniProt
Citations