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Formyl-CoA

CAT: 0931-TYD-04521-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04521-02Size:50 mg
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CAS Number
13131-49-2
Target
Others
Related Pathways
Others
Bioactivity
Formyl-CoA (Formyl-coenzyme A) is a derivative of 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)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C22H36N7O17P3S
Molecular Weight
795.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

formyl-CoA

Formyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a formic acid. It is a conjugate acid of a formyl-CoA(4-).

CAS Number13131-49-2
PubChem CID3082032
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] methanethioate
Molecular FormulaC22H36N7O17P3S
Molecular Weight795.5
XLogP-5.6
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Heavy Atom Count50
Formal Charge0
Complexity1330
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)O
InChI
InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1
InChIKey
SXMOKYXNAPLNCW-GORZOVPNSA-N
Chemical Structure
2D Structure
2D structure of formyl-CoA
CAS: 13131-49-2
CID: 3082032
Formula: C22H36N7O17P3S
MW: 795.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.5
XLogP3-5.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count20
Exact Mass795.11012487
Monoisotopic Mass795.11012487
Topological Polar Surface Area389 Ų
Heavy Atom Count50
Formal Charge0
Complexity1330
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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