Heptadecanoyl Coenzyme A

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CAS Number

3546-17-6

MDL Number

MFCD06795782

Purity

98%

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

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 Number	3546-17-6
PubChem CID	3082004
IUPAC Name	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] heptadecanethioate
Molecular Formula	C38H68N7O17P3S
Molecular Weight	1020.0
XLogP	2.2
Topological Polar Surface Area	389
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	35
Heavy Atom Count	66
Formal Charge	0
Complexity	1640

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

CAS: 3546-17-6

CID: 3082004

Formula: C38H68N7O17P3S

MW: 1020.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1020.0
XLogP3	2.2
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	35
Exact Mass	1019.36052589
Monoisotopic Mass	1019.36052589
Topological Polar Surface Area	389 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1640
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TCL-00042-01	Heptadecanoyl Coenzyme A
sc-506198A	Heptadecanoyl Coenzyme A free acid
sc-215461	N-Heptadecanoyl coenzyme A lithium salt
TAA29982-01	Heptadecanoyl stearate
HY-157833-01	Heptadecanoyl ethanolamide
TRC-H281055-500MG	Heptadecanoyl Chloride
MBS393496-01	N-Heptadecanoyl-lactosylceramide
MBS394952-01	N-Heptadecanoyl-sulfatide
HY-165120-01	Heptadecanoyl-L-carnitine (chloride)
MBS5798676	1-Heptadecanoyl-rac-glycerol

Heptadecanoyl Coenzyme A

Chemical Information

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