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2-Hexadecenoyl-CoA

CAT: 0013-GTR19253793-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253793-01Size:10 mg
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Description
2-Hexadecenoyl-CoA (Coenzyme A, S-2-hexadecenoate) is a derivative of coenzyme A.
CAS Number
75878-93-2
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=CCCCCCCCCCCCCC) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C37H64N7O17P3S
Molecular Weight
1003.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(E)-hexadec-2-enoyl-CoA

Hexadec-2-enoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hexadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA.

CAS Number75878-93-2
PubChem CID25271599
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] (E)-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
CCCCCCCCCCCCC/C=C/C(=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/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)/b17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey
JUPAQFRKPHPXLD-MSHHSVQMSA-N
Chemical Structure
2D Structure
2D structure of (E)-hexadec-2-enoyl-CoA
CAS: 75878-93-2
CID: 25271599
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 Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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