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8,9-EET-CoA

CAT: 0804-HY-CE01361Size: 1 EachDry Ice: NoHazardous: No
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Description
8,9-EET-CoA (8,9-Epoxy- (5Z,11Z,14Z) -eicosatrienoyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
134998-45-1
Product Name Alternative
8,9-Epoxy- (5Z,11Z,14Z) -eicosatrienoyl-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(CCC/C=C\CC2C(O2)C/C=C\C/C=C\CCCCC)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N3C=NC4=C(N)N=CN=C43
Molecular Formula
C41H66N7O18P3S
Molecular Weight
1069.99
References & Citations
[1]8,9-EET-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

8,9-EET-CoA

8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is functionally related to an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).

CAS Number134998-45-1
PubChem CID124202403
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] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enethioate
Molecular FormulaC41H66N7O18P3S
Molecular Weight1070.0
XLogP0
Topological Polar Surface Area401
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count34
Heavy Atom Count70
Formal Charge0
Complexity1920
SMILES
CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-14-17-28-29(63-28)18-15-12-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1
InChIKey
LXSGFLHDCXXEGX-RNHTUXGESA-N
Chemical Structure
2D Structure
2D structure of 8,9-EET-CoA
CAS: 134998-45-1
CID: 124202403
Formula: C41H66N7O18P3S
MW: 1070.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1070.0
XLogP30
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count34
Exact Mass1069.33979045
Monoisotopic Mass1069.33979045
Topological Polar Surface Area401 Ų
Heavy Atom Count70
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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Alternative Products

CatalogName
TYD-03802-018,9-EET-CoA
GTR19275157-01(±) 8 (9) -EET
sc-221161A(±) 8 (9) -EET-d11
sc-221159(±) 8 (9) -EET Ethanolamide
sc-221160(±) 8 (9) -EET methyl ester
T88387-018 (S),9 (R) -EET
T88388-018 (R),9 (S) -EET
MBS3802440-01Human 8,9-EET ELISA Kit
GTR19253699-0114,15-EET-CoA
GTR19253653-0111,12-EET-CoA

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