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Trans-3-Hexenoyl-CoA

CAT: 0931-TYD-04111-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04111-01Size:10 mg
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CAS Number
157893-61-3
Target
Others
Related Pathways
Others
Bioactivity
Trans-3-Hexenoyl-CoA (3-trans-Hexenoylcoenzyme 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(CC4CCC4)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C27H44N7O17P3S
Molecular Weight
863.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S-[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] 2-cyclobutylethanethioate
CAS Number157893-61-3
PubChem CID87899459
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] 2-cyclobutylethanethioate
Molecular FormulaC27H44N7O17P3S
Molecular Weight863.7
XLogP-4.1
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count22
Heavy Atom Count55
Formal Charge0
Complexity1490
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4CCC4)O
InChI
InChI=1S/C27H44N7O17P3S/c1-27(2,22(38)25(39)30-7-6-17(35)29-8-9-55-18(36)10-15-4-3-5-15)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,3-12H2,1-2H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKey
RMIJFRPSKFBYLT-HDRQGHTBSA-N
Chemical Structure
2D Structure
2D structure of S-[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] 2-cyclobutylethanethioate
CAS: 157893-61-3
CID: 87899459
Formula: C27H44N7O17P3S
MW: 863.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight863.7
XLogP3-4.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count22
Exact Mass863.17272513
Monoisotopic Mass863.17272513
Topological Polar Surface Area389 Ų
Heavy Atom Count55
Formal Charge0
Complexity1490
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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CatalogName
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Alternative Products

CatalogName
HY-CE02011Trans-3-Hexenoyl-CoA
HY-CE02011ATrans-3-Hexenoyl-CoA (sodium)
GTR19280976-01Trans-3-Hexenoyl-CoA sodium
HY-W783829(2E) -Hexenoyl-CoA
HY-CE015045-Methyl-3-oxo-4-hexenoyl-CoA
HY-CE01902Trans-Crotonyl CoA
GTR19268608-01Trans-Geranyl-CoA
GTR19268663-01Trans-Feruloyl-CoA
TRC-H594950-5G(2E)-2-Hexenoyl Chloride
HY-CE007522-trans,4-trans-Octadienoyl-CoA

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