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Trans-2-Octenedioyl-CoA

CAT: 0804-HY-CE01995Size: 1 EachDry Ice: NoHazardous: No
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Description
Trans-2-Octenedioyl-CoA (trans-2-Octenedioyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
138149-19-6
Product Name Alternative
Trans-2-Octenedioyl-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/CCCCC(O)=O)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N2C=NC3=C(N)N=CN=C32
Molecular Formula
C29H46N7O19P3S
Molecular Weight
921.70
References & Citations
[1]trans-2-Octenedioyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

8-[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]-8-oxooct-6-enoic acid
CAS Number138149-19-6
PubChem CID153917076
IUPAC Name8-[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]-8-oxooct-6-enoic acid
Molecular FormulaC29H46N7O19P3S
Molecular Weight921.7
XLogP-4.5
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Heavy Atom Count59
Formal Charge0
Complexity1630
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=CCCCCC(=O)O)O
InChI
InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t17-,22-,23-,24+,28-/m1/s1
InChIKey
UUCJVAJRAMBJMP-NOQDIWQESA-N
Chemical Structure
2D Structure
2D structure of 8-[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]-8-oxooct-6-enoic acid
CAS: 138149-19-6
CID: 153917076
Formula: C29H46N7O19P3S
MW: 921.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight921.7
XLogP3-4.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Exact Mass921.17820443
Monoisotopic Mass921.17820443
Topological Polar Surface Area426 Ų
Heavy Atom Count59
Formal Charge0
Complexity1630
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-03917-01Trans-2-Octenedioyl-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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