CHEBI:61646 - fluoroacetyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name fluoroacetyl-CoA
ChEBI ID CHEBI:61646
Definition An acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C23H37FN7O17P3S
Net Charge 0
Average Mass 827.56100
Monoisotopic Mass 827.11635
InChI InChI=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
InChIKey MXORLDKQFQCTLP-GRFIIANRSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
fluoroacetyl-coenzyme A ChemIDplus
S-fluoroacetyl-coenzyme A ChEBI
Manual Xref Database
CPD-12716 MetaCyc
View more database links
Registry Numbers Types Sources
485-13-2 CAS Registry Number ChemIDplus
78214 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
17288493 PubMed citation Europe PMC
5646050 PubMed citation Europe PMC
5721459 PubMed citation Europe PMC
Last Modified
15 August 2011