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Epa-CoA

CAT: 0931-TYD-03986-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03986-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121935-04-4
Target
Others
Related Pathways
Others
Bioactivity
Epa-CoA (Coenzyme A, S-4,7,10,13,16-eicosapentaenoate, (all-E) -) is a derivative of coenzyme A.
Smiles
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CCC=CCC=CCC=CCC=CCC=CCCC
Molecular Formula
C41H64N7O17P3S
Molecular Weight
1051.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Eicosapentaenoic acid-coenzyme A
CAS Number121935-04-4
PubChem CID6450079
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] (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16-pentaenethioate
Molecular FormulaC41H64N7O17P3S
Molecular Weight1052.0
XLogP0.4
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count33
Heavy Atom Count69
Formal Charge0
Complexity1920
SMILES
CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h6-7,9-10,12-13,15-16,18-19,28-30,34-36,40,51-52H,4-5,8,11,14,17,20-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b7-6+,10-9+,13-12+,16-15+,19-18+/t30-,34-,35-,36+,40-/m1/s1
InChIKey
QBCOIRBQTCIPGA-WYQRDQHPSA-N
Chemical Structure
2D Structure
2D structure of Eicosapentaenoic acid-coenzyme A
CAS: 121935-04-4
CID: 6450079
Formula: C41H64N7O17P3S
MW: 1052.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1052.0
XLogP30.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count33
Exact Mass1051.32922577
Monoisotopic Mass1051.32922577
Topological Polar Surface Area389 Ų
Heavy Atom Count69
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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