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Trans-2-Decenedioyl-CoA

CAT: 0804-HY-CE01973Size: 1 EachDry Ice: NoHazardous: No
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Description
Trans-2-Decenedioyl-CoA (trans-2-Decenedioyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
138149-20-9
Product Name Alternative
Trans-2-Decenedioyl-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(/C=C/CCCCCCC(O)=O)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N2C=NC3=C(N)N=CN=C32
Molecular Formula
C31H50N7O19P3S
Molecular Weight
949.75
References & Citations
[1]trans-2-Decenedioyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

10-[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]ethylsulfanyl]-10-oxodec-8-enoic acid
CAS Number138149-20-9
PubChem CID178203714
IUPAC Name10-[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]ethylsulfanyl]-10-oxodec-8-enoic acid
Molecular FormulaC31H50N7O19P3S
Molecular Weight949.8
XLogP-3.4
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count28
Heavy Atom Count61
Formal Charge0
Complexity1660
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C=CCCCCCCC(=O)O)O
InChI
InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1
InChIKey
JHQDYQPTIXKJBS-PVMJKYSESA-N
Chemical Structure
2D Structure
2D structure of 10-[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]ethylsulfanyl]-10-oxodec-8-enoic acid
CAS: 138149-20-9
CID: 178203714
Formula: C31H50N7O19P3S
MW: 949.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight949.8
XLogP3-3.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count28
Exact Mass949.20950456
Monoisotopic Mass949.20950456
Topological Polar Surface Area426 Ų
Heavy Atom Count61
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TYD-04628-01Trans-2-Decenedioyl-CoA
TXB-00767-012-trans-4-trans-Decadienoyl-CoA
TYD-02163-012-trans,4-trans-Octadienoyl-CoA
TXB-00703-012-trans-Eicosenoyl-CoA
TYD-04624-01Trans-2-Tetracosenoyl-CoA
TYD-04457-01Trans-2-Dodecenedioyl-CoA
TYD-04415-01Trans-2-Docosenoyl-CoA
GTR19268392-01Trans-2-Heptadecenoyl-CoA
TYD-04524-01Trans-2-Undecenoyl-CoA
TYD-04209-01Trans-2-Octadecenoyl-CoA

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