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3-Oxooctanoyl-CoA

CAT: 0804-HY-CE01143Size: 1 EachDry Ice: NoHazardous: No
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Description
3-Oxooctanoyl-CoA (3-Oxooctanoyl coenzyme A) is a derivative of coenzyme A[1].
CAS Number
54684-64-9
Product Name Alternative
3-Oxooctanoyl coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
CCCCCC(CC(SCCNC(CCNC([C@H](O)C(C)(C)COP(OP(OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](N2C3=NC=NC(N)=C3N=C2)O1)(O)=O)(O)=O)=O)=O)=O)=O
Molecular Formula
C29H48N7O18P3S
Molecular Weight
907.71
References & Citations
[1]3-Oxooctanoyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

3-Ketooctanoyl-CoA

3-Oxooctanoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

CAS Number54684-64-9
PubChem CID440608
IUPAC NameS-[2-[3-[[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] 3-oxooctanethioate
Molecular FormulaC29H48N7O18P3S
Molecular Weight907.7
XLogP-3.9
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count58
Formal Charge0
Complexity1560
SMILES
CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1
InChIKey
WPIVBCGRGVNDDT-FFJUWABQSA-N
Chemical Structure
2D Structure
2D structure of 3-Ketooctanoyl-CoA
CAS: 54684-64-9
CID: 440608
Formula: C29H48N7O18P3S
MW: 907.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight907.7
XLogP3-3.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Exact Mass907.19893987
Monoisotopic Mass907.19893987
Topological Polar Surface Area406 Ų
Heavy Atom Count58
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TYD-02928-013-Oxooctanoyl-CoA
TYD-03081-015-Oxooctanoyl-CoA
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TYD-03791-014-Oxooctanoyl-CoA
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TYD-03465-017-Methyl-3-oxooctanoyl-CoA
GW3536-25mgN- (3-Oxooctanoyl) -DL-homoserine lactone
MBS5771977N-(3-Oxooctanoyl)-DL-homoserine lactone
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