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(2S) -2-Methyltetradecanoyl-CoA

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Description
(2S) -2-Methyltetradecanoyl-CoA ((2S) -2-Methyltetradecanoyl-coenzyme A) is a (2S) -2-methylacyl-CoA.
CAS Number
157401-02-0
Product Name Alternative
(2S) -2-Methyltetradecanoyl-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
CCCCCCCCCCCC[C@](C(SCC/N=C(O)/CC/N=C(O)/[C@@](O)([H])C(C)(COP(O)(OP(O)(OC[C@](O1)([H])[C@](OP(O)(O)=O)([H])[C@](O)([H])[C@]1([H])N2C=NC(C2=NC=N3)=C3N)=O)=O)C)=O)([H])C
Molecular Formula
C36H64N7O17P3S
Molecular Weight
991.92
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

(2S)-2-methyltetradecanoyl-CoA

(2S)-2-methyltetradecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a (2S)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).

CAS Number157401-02-0
PubChem CID15991545
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] (2S)-2-methyltetradecanethioate
Molecular FormulaC36H64N7O17P3S
Molecular Weight991.9
XLogP1.2
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Heavy Atom Count64
Formal Charge0
Complexity1620
SMILES
CCCCCCCCCCCC[C@H](C)C(=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/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25+,28+,29+,30-,34+/m0/s1
InChIKey
KJEFZXSIQKASDI-YFHVBOCQSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-methyltetradecanoyl-CoA
CAS: 157401-02-0
CID: 15991545
Formula: C36H64N7O17P3S
MW: 991.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.9
XLogP31.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Exact Mass991.32922577
Monoisotopic Mass991.32922577
Topological Polar Surface Area389 Ų
Heavy Atom Count64
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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