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2E-Hexadecenoyl-CoA

CAT: 0931-TXB-00660-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00660-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4460-95-1
Target
Others
Related Pathways
Others
Bioactivity
2E-Hexadecenoyl-CoA (2E-Hexadecenoyl-coenzyme A) is a type of 2-enoyl-CoA and a long-chain acyl-CoA.
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(/C=C/CCCCCCCCCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C37H64N7O17P3S
Molecular Weight
1003.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S-[2-[3-[[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] hexadec-2-enethioate

See also: (2E)-hexadecenoyl-CoA (annotation moved to); (E)-hexadec-2-enoyl-CoA (annotation moved to).

CAS Number4460-95-1
PubChem CID440613
IUPAC NameS-[2-[3-[[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] hexadec-2-enethioate
Molecular FormulaC37H64N7O17P3S
Molecular Weight1003.9
XLogP1.6
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count33
Heavy Atom Count65
Formal Charge0
Complexity1670
SMILES
CCCCCCCCCCCCCC=CC(=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
InChI
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32?,36-/m1/s1
InChIKey
JUPAQFRKPHPXLD-TZIIWEFPSA-N
Chemical Structure
2D Structure
2D structure of S-[2-[3-[[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] hexadec-2-enethioate
CAS: 4460-95-1
CID: 440613
Formula: C37H64N7O17P3S
MW: 1003.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1003.9
XLogP31.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count33
Exact Mass1003.32922577
Monoisotopic Mass1003.32922577
Topological Polar Surface Area389 Ų
Heavy Atom Count65
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
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T61430-01S-2E

Alternative Products

CatalogName
GTR19253729-012E-Hexadecenoyl-CoA
HY-CE00367(7Z) -Hexadecenoyl-CoA
HY-CE00086(14E) -Hexadecenoyl-CoA
GTR19253793-012-Hexadecenoyl-CoA
HY-CE00086B(14Z) -Hexadecenoyl-CoA
HY-CE011813-Oxo-9Z-hexadecenoyl-CoA
HY-CE00363(S) -3-Hydroxy-9Z-hexadecenoyl-CoA
HY-CE00109(2E) -Hexacosenoyl-CoA
HY-CE00114(2E) -Hexadecenedioyl-CoA
HY-CE00100(2E) -Octadecenoyl-CoA

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