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Tetradecanedioyl-CoA

CAT: 0931-TYD-04442-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04442-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111261-47-3
Target
Others
Related Pathways
Others
Bioactivity
Tetradecanedioyl-CoA (Tetradecanedioyl-coenzyme A) is a derivative of coenzyme A.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCC(O)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C35H60N7O19P3S
Molecular Weight
1007.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tetradecanedioyl-CoA

Tetradecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of tetradecanedioic acid. It is functionally related to a tetradecanedioic acid. It is a conjugate acid of a tetradecanedioyl-CoA(5-).

CAS Number111261-47-3
PubChem CID72715837
IUPAC Name14-[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]-14-oxotetradecanoic acid
Molecular FormulaC35H60N7O19P3S
Molecular Weight1007.9
XLogP-1.2
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count33
Heavy Atom Count65
Formal Charge0
Complexity1690
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)CCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,28-,29-,30+,34-/m1/s1
InChIKey
TVXJIGZINAEEEG-XIOMLZLPSA-N
Chemical Structure
2D Structure
2D structure of tetradecanedioyl-CoA
CAS: 111261-47-3
CID: 72715837
Formula: C35H60N7O19P3S
MW: 1007.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1007.9
XLogP3-1.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count33
Exact Mass1007.28775488
Monoisotopic Mass1007.28775488
Topological Polar Surface Area426 Ų
Heavy Atom Count65
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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