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CHEBI:61646 - fluoroacetyl-CoA

ChEBI IDCHEBI:61646
ChEBI Namefluoroacetyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid.
Last Modified15 August 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC23H37FN7O17P3S
Net Charge0
Average Mass827.568
Monoisotopic Mass827.11635
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)CF
InChIInChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKeyMXORLDKQFQCTLP-GRFIIANRSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
fluoroacetyl-CoA (CHEBI:61646) has functional parent fluoroacetic acid (CHEBI:30775)
fluoroacetyl-CoA (CHEBI:61646) is a haloacyl-CoA (CHEBI:62048)
fluoroacetyl-CoA (CHEBI:61646) is conjugate acid of fluoroacetyl-CoA(4−) (CHEBI:61623)
Incoming Relation(s)
fluoroacetyl-CoA(4−) (CHEBI:61623) is conjugate base of fluoroacetyl-CoA (CHEBI:61646)
IUPAC Name 
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(fluoroacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms  Source
fluoroacetyl-coenzyme AChemIDplus
S-fluoroacetyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-12716MetaCyc
Registry NumbersSources
Reaxys:78214Reaxys
CAS:485-13-2ChemIDplus
Citations