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Cyclohexanoyl Coenzyme A

CAT: 0931-T38025-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T38025-01Size:500 µg
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CAS Number
5960-12-3
Target
Others, Endogenous Metabolite
Related Pathways
Others, Metabolism
Bioactivity
Cyclohexanoyl coenzyme A (CHCoA) is an acyl CoA that contains a cyclohexane group. It is the activated form of cyclohexane carboxylic acid (CHC) in R. palustris. CHC is converted to CHCoA by a succinyl-CoA CHC CoA transferase, and CHCoA is then degraded by a dehydrogenase. CHCoA is converted to hippuric acid in submitochondrial fractions isolated from guinea pig liver.
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)C4CCCCC4)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C28H46N7O17P3S
Molecular Weight
877.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cyclohexane-1-carbonyl-CoA

Cyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. It is functionally related to a cyclohexanecarboxylic acid. It is a conjugate acid of a cyclohexane-1-carbonyl-CoA(4-).

CAS Number5960-12-3
PubChem CID11966208
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] cyclohexanecarbothioate
Molecular FormulaC28H46N7O17P3S
Molecular Weight877.7
XLogP-3.6
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count21
Heavy Atom Count56
Formal Charge0
Complexity1510
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)C4CCCCC4)O
InChI
InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
QRSKGVRHSLILFG-TYHXJLICSA-N
Chemical Structure
2D Structure
2D structure of Cyclohexane-1-carbonyl-CoA
CAS: 5960-12-3
CID: 11966208
Formula: C28H46N7O17P3S
MW: 877.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight877.7
XLogP3-3.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count21
Exact Mass877.18837519
Monoisotopic Mass877.18837519
Topological Polar Surface Area389 Ų
Heavy Atom Count56
Formal Charge0
Complexity1510
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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