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Valeryl Coenzyme A, free acid

CAT: 1573-A-11-5MGSize: 1 PCDry Ice: NoHazardous: No
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CAT#:1573-A-11-5MGSize:1 PC
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CAS Number
4752-33-4
Purity
≥ 95%
Molecular Formula
C26H44N7O17P3S
Molecular Weight
851.65 g/mol
Shipping Conditions
Ambient temperature (styrofoam + ice gels)
Storage Conditions
-20°C
Package Size
5 mg
Notes
Research Use Only

Chemical Information

pentanoyl-CoA

Pentanoyl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. It is functionally related to a coenzyme A and a valeric acid. It is a conjugate acid of a pentanoyl-CoA(4-).

CAS Number4752-33-4
PubChem CID11966122
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] pentanethioate
Molecular FormulaC26H44N7O17P3S
Molecular Weight851.7
XLogP-4.2
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count23
Heavy Atom Count54
Formal Charge0
Complexity1430
SMILES
CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
InChIKey
RXUATCUKICAIOA-ZMHDXICWSA-N
Chemical Structure
2D Structure
2D structure of pentanoyl-CoA
CAS: 4752-33-4
CID: 11966122
Formula: C26H44N7O17P3S
MW: 851.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight851.7
XLogP3-4.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count23
Exact Mass851.17272513
Monoisotopic Mass851.17272513
Topological Polar Surface Area389 Ų
Heavy Atom Count54
Formal Charge0
Complexity1430
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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