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S- (2-Hydroxypentadecyl) -CoA

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Description
S- (2-Hydroxypentadecyl) -CoA (S- (2-Hydroxypentadecyl) coenzyme A) is a coenzyme A derivative[1].
CAS Number
152127-36-1
Product Name Alternative
S- (2-Hydroxypentadecyl) coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSCC(O)CCCCCCCCCCCCC)=O)=O)(O)=O)(O)=O)O[C@H]1N2C=NC3=C(N)N=CN=C32
Molecular Formula
C36H66N7O17P3S
Molecular Weight
993.93
References & Citations
[1]S- (2-Hydroxypentadecyl) -CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

CID10056818; (Acyl-CoA); [M+H]+
CAS Number152127-36-1
PubChem CID10056818
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-(2-hydroxypentadecylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Molecular FormulaC36H66N7O17P3S
Molecular Weight993.9
XLogP0.6
Topological Polar Surface Area392
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count33
Heavy Atom Count64
Formal Charge0
Complexity1560
SMILES
CCCCCCCCCCCCCC(CSCCNC(=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)O
InChI
InChI=1S/C36H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-26,29-31,35,44,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25?,26-,29-,30-,31+,35-/m1/s1
InChIKey
POGXIYMTSHACTF-QGGHQSAPSA-N
Chemical Structure
2D Structure
2D structure of CID10056818; (Acyl-CoA); [M+H]+
CAS: 152127-36-1
CID: 10056818
Formula: C36H66N7O17P3S
MW: 993.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight993.9
XLogP30.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count33
Exact Mass993.34487583
Monoisotopic Mass993.34487583
Topological Polar Surface Area392 Ų
Heavy Atom Count64
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes