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3-Fluorobenzoyl-CoA

CAT: 0931-TXB-00644-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00644-01Size:10 mg
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CAS Number
404355-20-0
Target
Others
Related Pathways
Others
Bioactivity
3-Fluorobenzoyl-CoA (3-Fluorobenzoyl-coenzyme A) is a fluorinated derivative of benzoyl coenzyme A.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C4=CC(F)=CC=C4)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C28H39FN7O17P3S
Molecular Weight
889.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Fluorobenzoyl-CoA

3-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. It is functionally related to a benzoyl-CoA and a 3-fluorobenzoic acid. It is a conjugate acid of a 3-fluorobenzoyl-CoA(4-).

CAS Number404355-20-0
PubChem CID11966189
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-fluorobenzenecarbothioate
Molecular FormulaC28H39FN7O17P3S
Molecular Weight889.6
XLogP-3.9
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count21
Heavy Atom Count57
Formal Charge0
Complexity1560
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)F)O
InChI
InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
SHBNFVMHAFFMNY-TYHXJLICSA-N
Chemical Structure
2D Structure
2D structure of 3-Fluorobenzoyl-CoA
CAS: 404355-20-0
CID: 11966189
Formula: C28H39FN7O17P3S
MW: 889.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight889.6
XLogP3-3.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count21
Exact Mass889.13200313
Monoisotopic Mass889.13200313
Topological Polar Surface Area389 Ų
Heavy Atom Count57
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TXB-00681-012-Fluorobenzoyl-CoA
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TYD-02971-013-Oxohexadecanoyl-CoA
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Alternative Products

CatalogName
HY-CE008533-Fluorobenzoyl-CoA
GTR19253706-012-Fluorobenzoyl-CoA
PC905425-013-Fluorobenzoyl cyanide
PC404018-013-Fluorobenzoyl isocyanate
278199-013-Fluorobenzoyl chloride
sc-234897Ethyl (3-fluorobenzoyl) acetate
PC1021890-013- (4-fluorobenzoyl) benzaldehyde
PC1014688-011- (3-Fluorobenzoyl) cyclopentanecarbonitrile
PC1010925-013- (2-Fluorobenzoyl) benzonitrile
PC1024233-011- (3-Fluorobenzoyl) cyclobutanecarbonitrile

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