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9-Methyldodecanoyl-CoA

CAT: 0804-HY-CE01490Size: 1 EachDry Ice: NoHazardous: No
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Description
9-Methyldodecanoyl-CoA (9-Methyldodecanoyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
898249-73-5
Product Name Alternative
9-Methyldodecanoyl-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(NCCSC(CCCCCCCC(C)CCC)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N2C=NC3=C(N)N=CN=C32
Molecular Formula
C34H60N7O17P3S
Molecular Weight
963.86
References & Citations
[1]9-Methyldodecanoyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

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] 9-methyldodecanethioate
CAS Number898249-73-5
PubChem CID178203569
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] 9-methyldodecanethioate
Molecular FormulaC34H60N7O17P3S
Molecular Weight963.9
XLogP-0.2
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count30
Heavy Atom Count62
Formal Charge0
Complexity1590
SMILES
CCCC(C)CCCCCCCC(=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/C34H60N7O17P3S/c1-5-11-22(2)12-9-7-6-8-10-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t22?,23-,27-,28-,29+,33-/m1/s1
InChIKey
BEYQWQGFCSBPPA-UZDIFWIKSA-N
Chemical Structure
2D Structure
2D structure of 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] 9-methyldodecanethioate
CAS: 898249-73-5
CID: 178203569
Formula: C34H60N7O17P3S
MW: 963.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight963.9
XLogP3-0.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count30
Exact Mass963.29792564
Monoisotopic Mass963.29792564
Topological Polar Surface Area389 Ų
Heavy Atom Count62
Formal Charge0
Complexity1590
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

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TYD-02910-013-Methyldodecanoyl-CoA
GTR19267311-013-Oxo-11-methyldodecanoyl-CoA
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