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Cerotoyl-CoA

CAT: 0931-TYD-03659-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03659-01Size:10 mg
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CAS Number
99313-57-2
Target
Others
Related Pathways
Others
Bioactivity
Cerotoyl-CoA (Cerotoyl 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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C47H86N7O17P3S
Molecular Weight
1146.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

hexacosanoyl-CoA

Hexacosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has a role as a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is functionally related to a hexacosanoic acid. It is a conjugate acid of a hexacosanoyl-CoA(4-).

CAS Number99313-57-2
PubChem CID25246198
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] hexacosanethioate
Molecular FormulaC47H86N7O17P3S
Molecular Weight1146.2
XLogP7.1
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count44
Heavy Atom Count75
Formal Charge0
Complexity1800
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
InChIKey
FHLYYFPJDVYWQH-CPIGOPAHSA-N
Chemical Structure
2D Structure
2D structure of hexacosanoyl-CoA
CAS: 99313-57-2
CID: 25246198
Formula: C47H86N7O17P3S
MW: 1146.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1146.2
XLogP37.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count44
Exact Mass1145.50137647
Monoisotopic Mass1145.50137647
Topological Polar Surface Area389 Ų
Heavy Atom Count75
Formal Charge0
Complexity1800
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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