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Octanoyl coenzyme A lithium

CAT: 0013-GTR19184437-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184437-01Size:50 mg
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Description
Octanoyl coenzyme A lithium salt is a fatty acid acyl-CoA derivative that acts as an inhibitor of citrate synthase and glutamate dehydrogenase, with reported IC50 values of 0.4-1.6 mM. This compound is utilized in biochemical research to study mitochondrial metabolism, enzyme kinetics, and metabolic regulation in vitro.
CAS Number
324518-20-9
Smiles
[Li+].[Li+].[Li+].CCCCCCCC (=O) SCCNC (=O) CCNC (=O) C (O) C (C) (C) COP ([O-]) (=O) OP ([O-]) (=O) OCC1OC (C (O) C1OP (O) ([O-]) =O) n1cnc2c (N) ncnc12
Molecular Formula
C29H50N7O17P3S.xLi
Molecular Weight
911.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 90472068

See also: Octanoyl-coa (annotation moved to); capryloyl-CoA (annotation moved to).

CAS Number324518-20-9
PubChem CID90472068
IUPAC Namelithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate;hydrate
Molecular FormulaC29H51LiN7O18P3S
Molecular Weight917.7
Topological Polar Surface Area393
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count59
Formal Charge0
Complexity1500
SMILES
[Li+].CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(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.O
InChI
InChI=1S/C29H50N7O17P3S.Li.H2O/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);;1H2/q;+1;/p-1/t18-,22-,23-,24?,28-;;/m1../s1
InChIKey
IPSMFNYZOJIHQV-WLJQAKOVSA-M
Chemical Structure
2D Structure
2D structure of CID 90472068
CAS: 324518-20-9
CID: 90472068
Formula: C29H51LiN7O18P3S
MW: 917.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight917.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Exact Mass917.23841840
Monoisotopic Mass917.23841840
Topological Polar Surface Area393 Ų
Heavy Atom Count59
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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