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2-Methyl-3-oxopalmitoyl-CoA

CAT: 0804-HY-CE00679Size: 1 EachDry Ice: NoHazardous: No
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Description
2-Methyl-3-oxopalmitoyl-CoA (2-Methyl-3-oxopalmitoyl-coenzyme A) is a 3-oxo-fatty acyl-CoA.
CAS Number
198327-84-3
Product Name Alternative
2-Methyl-3-oxopalmitoyl-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
CCCCCCCCCCCCCC(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)=O
Molecular Formula
C38H66N7O18P3S
Molecular Weight
1033.95
References & Citations
[1]2-Methyl-3-oxopalmitoyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

2-methyl-3-oxopalmitoyl-CoA

2-methyl-3-oxopalmitoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methyl-3-oxopalmitic acid. It is a 3-oxo-fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 2-methyl-3-oxopalmitoyl-CoA(4-).

CAS Number198327-84-3
PubChem CID91825741
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] 2-methyl-3-oxohexadecanethioate
Molecular FormulaC38H66N7O18P3S
Molecular Weight1034.0
XLogP1
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count34
Heavy Atom Count67
Formal Charge0
Complexity1740
SMILES
CCCCCCCCCCCCCC(=O)C(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/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,27-,30-,31-,32+,36-/m1/s1
InChIKey
WUWKXNAGPVGNAF-PDKNGGRYSA-N
Chemical Structure
2D Structure
2D structure of 2-methyl-3-oxopalmitoyl-CoA
CAS: 198327-84-3
CID: 91825741
Formula: C38H66N7O18P3S
MW: 1034.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1034.0
XLogP31
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count34
Exact Mass1033.33979045
Monoisotopic Mass1033.33979045
Topological Polar Surface Area406 Ų
Heavy Atom Count67
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19253643-012-Methyl-3-oxopalmitoyl-CoA
GTR19253018-012-Methyl-3-oxohexanoyl-CoA
GTR19253760-013-Methyl-3-butenoyl-CoA
GTR19267755-017-Methyl-3-oxooctanoyl-CoA
GTR19267278-013-Oxo-4-methyl-pentanoyl-CoA
M3115603-Methyl Glutaconyl CoA (mixture of regioisomers)
TYD-02120-012,3-Dimethylidenepentanedioyl-CoA
TYD-02114-012,3-Didehydropimeloyl-CoA
GTR19253352-012,3-Didehydroalanine-CoA
GTR19253009-012,3, -Dihydroxybenzoylserine-CoA

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