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Trans-2-Dodecenedioyl-CoA

CAT: 0804-HY-CE01975Size: 1 EachDry Ice: NoHazardous: No
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Description
Trans-2-Dodecenedioyl-CoA (trans-2-Dodecenedioyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
138149-22-1
Product Name Alternative
Trans-2-Dodecenedioyl-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/CCCCCCCCC(O)=O)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N2C=NC3=C(N)N=CN=C32
Molecular Formula
C33H54N7O19P3S
Molecular Weight
977.80
References & Citations
[1]trans-2-Dodecenedioyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

12-[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]-12-oxododec-10-enoic acid
CAS Number138149-22-1
PubChem CID178203685
IUPAC Name12-[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]-12-oxododec-10-enoic acid
Molecular FormulaC33H54N7O19P3S
Molecular Weight977.8
XLogP-2.4
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count30
Heavy Atom Count63
Formal Charge0
Complexity1700
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=CCCCCCCCCC(=O)O)O
InChI
InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t21-,26-,27-,28+,32-/m1/s1
InChIKey
HDHLFIYFSWIQDJ-HTKIKNFPSA-N
Chemical Structure
2D Structure
2D structure of 12-[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]-12-oxododec-10-enoic acid
CAS: 138149-22-1
CID: 178203685
Formula: C33H54N7O19P3S
MW: 977.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight977.8
XLogP3-2.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count30
Exact Mass977.24080468
Monoisotopic Mass977.24080468
Topological Polar Surface Area426 Ų
Heavy Atom Count63
Formal Charge0
Complexity1700
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-04457-01Trans-2-Dodecenedioyl-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-04415-01Trans-2-Docosenoyl-CoA
GTR19268392-01Trans-2-Heptadecenoyl-CoA
TYD-04524-01Trans-2-Undecenoyl-CoA
TYD-04209-01Trans-2-Octadecenoyl-CoA
TYD-03917-01Trans-2-Octenedioyl-CoA

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