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Stearoyl-epsilon-CoA

CAT: 0804-HY-CE01882Size: 1 EachDry Ice: NoHazardous: No
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Description
Stearoyl-epsilon-CoA (Stearoyl- (1, N (6) ) -etheno-coenzyme A) is a coenzyme A derivative[1].
CAS Number
73945-37-6
Product Name Alternative
Stearoyl- (1, N (6) ) -etheno-coenzyme A
UNSPSC
12352005
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(NCCSC(CCCCCCCCCCCCCCCCC)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4
Molecular Formula
C41H70N7O17P3S
Molecular Weight
1058.02
References & Citations
[1]Stearoyl-epsilon-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

Stearoyl-(1,N(6))-etheno-coenzyme A
CAS Number73945-37-6
PubChem CID194554
IUPAC NameS-[2-[3-[[2-hydroxy-4-[hydroxy-[hydroxy-[(4-hydroxy-5-imidazo[2,1-f]purin-3-yl-3-phosphonooxyoxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octadecanethioate
Molecular FormulaC41H70N7O17P3S
Molecular Weight1058.0
XLogP4
Topological Polar Surface Area367
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count21
Rotatable Bond Count36
Heavy Atom Count69
Formal Charge0
Complexity1740
SMILES
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN4C3=NC=C4)O)OP(=O)(O)O)O
InChI
InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(50)69-25-23-42-31(49)20-21-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-45-33-37-43-22-24-47(37)28-46-38(33)48/h22,24,28-30,34-36,40,51-52H,4-21,23,25-27H2,1-3H3,(H,42,49)(H,44,53)(H,57,58)(H,59,60)(H2,54,55,56)
InChIKey
QVYSJHMIKDJAPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Stearoyl-(1,N(6))-etheno-coenzyme A
CAS: 73945-37-6
CID: 194554
Formula: C41H70N7O17P3S
MW: 1058.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1058.0
XLogP34
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count21
Rotatable Bond Count36
Exact Mass1057.37617596
Monoisotopic Mass1057.37617596
Topological Polar Surface Area367 Ų
Heavy Atom Count69
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TYD-04646-01Stearoyl-epsilon-CoA
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STJ70860Anti-Stearoyl-CoA desaturase antibody
36-230Stearoyl-CoA Desaturase-1 Antibody
GTR18986693Stearoyl-CoA desaturase Immunizing Peptide
MBS617478-01Stearoyl CoA Desaturase 3 (SCD3)
abx121218-01Stearoyl-CoA Desaturase (SCD) Antibody
MBS602285-01Stearoyl CoA Desaturase 1 (SCD1)
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