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CHEBI:71239 - (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−)

ChEBI IDCHEBI:71239
ChEBI Name(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−)
Stars
ASCII Name(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA.
Last Modified30 November 2012
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)=C/CC(=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/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(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/b14-3-/t13-,18-,19-,20?,24-/m1/s1
InChIKeyYQHFBNOCNNLEAS-WCWSGWIISA-I
ChEBI Ontology
Outgoing Relation(s)
(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239) is a acyl-CoA oxoanion (CHEBI:58946)
(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239) is conjugate base of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA (CHEBI:71243)
(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239) is tautomer of 4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277)
Incoming Relation(s)
(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA (CHEBI:71243) is conjugate acid of (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239)
4-carboxylato-2-thioxobutanoyl-CoA(5−) (CHEBI:71277) is tautomer of (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5−) (CHEBI:71239)
IUPAC Name 
5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine
Synonym  Source
(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-coenzyme A(5−)ChEBI
Citations