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3-Oxooctanoyl-CoA

CAT: 0013-GTR19267271-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267271-01Size:50 mg
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Description
3-Oxooctanoyl-CoA (3-Oxooctanoyl coenzyme A) is a derivative of coenzyme A.
CAS Number
54684-64-9
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 (CC (CCCCC) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C29H48N7O18P3S
Molecular Weight
907.71
Storage Conditions
-20°C
Notes
For research use only.

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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