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Octanoyl Coenzyme A

CAT: 0931-TXB-00079-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00079-01Size:100 mg
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CAS Number
1264-52-4
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
Octanoyl coenzyme A is a derivative of fatty acyl-coenzyme A. It acts as an inhibitor of citrate synthase and glutamate dehydrogenase, with IC50 values ranging from 0.4 to 1.6 mM.
Smiles
O[C@H]1[C@@H](O[C@H](COP(OP(OCC(C)([C@@H](O)C(NCCC(NCCSC(CCCCCCC)=O)=O)=O)C)(O)=O)(O)=O)[C@H]1OP(O)(O)=O)N2C3=NC=NC(N)=C3N=C2
Molecular Formula
C29H50N7O17P3S
Molecular Weight
893.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Octanoyl-coa

Octanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a saturated fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to an octanoic acid. It is a conjugate acid of an octanoyl-CoA(4-).

CAS Number1264-52-4
PubChem CID445344
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] octanethioate
Molecular FormulaC29H50N7O17P3S
Molecular Weight893.7
XLogP-2.6
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count26
Heavy Atom Count57
Formal Charge0
Complexity1480
SMILES
CCCCCCCC(=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/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKey
KQMZYOXOBSXMII-CECATXLMSA-N
Chemical Structure
2D Structure
2D structure of Octanoyl-coa
CAS: 1264-52-4
CID: 445344
Formula: C29H50N7O17P3S
MW: 893.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight893.7
XLogP3-2.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count26
Exact Mass893.21967532
Monoisotopic Mass893.21967532
Topological Polar Surface Area389 Ų
Heavy Atom Count57
Formal Charge0
Complexity1480
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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Alternative Products

CatalogName
HY-134136Octanoyl Coenzyme A
HY-134136A-01Octanoyl coenzyme A (lithium)
HY-134136BOctanoyl coenzyme A (triammonium)
MBS5806936Octanoyl coenzyme A lithium
GTR19234859-01Octanoyl coenzyme A triammonium
A-68-25MGOctanoyl Coenzyme A, Free acid
A-66-50MGOctanoyl Coenzyme A, Lithium salt
241091-01Octanoyl coenzyme A ≥95% (TLC)
MBS5798313Octanoyl Coenzyme A (sodium salt)
A-67-25MGOctanoyl Coenzyme A, Sodium salt

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