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Heptadecanoyl Coenzyme A

CAT: 0013-GTR19248848-01Size: 5 mgDry Ice: NoHazardous: No
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Description
Heptadecanoyl Coenzyme A (Heptadecanoyl-CoA) is an intermediate in lipid metabolism, also known as long-chain acyl-Coenzyme A (acyl-CoAs) (LCACoA) . It is utilized in research related to carbohydrate metabolism.
CAS Number
3546-17-6
Smiles
O[C@H]1[C@] (O[C@@H] ([C@H]1OP (O) (O) =O) COP (OP (OCC (C) (C) [C@@H] (O) C (NCCC (NCCSC (CCCCCCCCCCCCCCCC) =O) =O) =O) (O) =O) (O) =O) ([H]) N2C3=NC=NC (N) =C3N=C2
Molecular Formula
C38H68N7O17P3S
Molecular Weight
1019.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

heptadecanoyl-CoA

Heptadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptadecanoic acid. It has a role as a metabolite. It is a saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is functionally related to a heptadecanoic acid. It is a conjugate acid of a heptadecanoyl-CoA(4-).

CAS Number3546-17-6
PubChem CID3082004
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] heptadecanethioate
Molecular FormulaC38H68N7O17P3S
Molecular Weight1020.0
XLogP2.2
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Heavy Atom Count66
Formal Charge0
Complexity1640
SMILES
CCCCCCCCCCCCCCCCC(=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/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1
InChIKey
DRABUZIHHACUPI-DUPKZGIXSA-N
Chemical Structure
2D Structure
2D structure of heptadecanoyl-CoA
CAS: 3546-17-6
CID: 3082004
Formula: C38H68N7O17P3S
MW: 1020.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1020.0
XLogP32.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Exact Mass1019.36052589
Monoisotopic Mass1019.36052589
Topological Polar Surface Area389 Ų
Heavy Atom Count66
Formal Charge0
Complexity1640
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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