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CHEBI:50117 - phenylglyoxylyl-CoA

ChEBI IDCHEBI:50117
ChEBI Namephenylglyoxylyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid.
Last Modified3 August 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC29H40N7O18P3S
Net Charge0
Average Mass899.659
Monoisotopic Mass899.13634
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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1
InChIKeyFISPFQWSJIRGHD-SVHODSNWSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
phenylglyoxylyl-CoA (CHEBI:50117) has functional parent coenzyme A (CHEBI:15346)
phenylglyoxylyl-CoA (CHEBI:50117) has functional parent phenylglyoxylic acid (CHEBI:18280)
phenylglyoxylyl-CoA (CHEBI:50117) is a acyl-CoA (CHEBI:17984)
phenylglyoxylyl-CoA (CHEBI:50117) is conjugate acid of phenylglyoxylyl-CoA(4−) (CHEBI:58811)
Incoming Relation(s)
phenylglyoxylyl-CoA(4−) (CHEBI:58811) is conjugate base of phenylglyoxylyl-CoA (CHEBI:50117)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
Phenylglyoxylyl-CoAKEGG COMPOUND
oxo(phenyl)acetyl-coenzyme AChEBI
2-oxo-2-phenylacetyl-coenzyme AChEBI
2-ketophenylacetyl-CoAChEBI
2-ketophenylacetyl-coenzyme AChEBI
oxo(phenyl)acetyl-CoAChEBI
Manual XrefsDatabases
C15524KEGG COMPOUND
Citations