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7-Oxodecanoyl-CoA

CAT: 0013-GTR19267684-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267684-01Size:10 mg
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Description
7-Oxodecanoyl-CoA (7-Oxodecanoyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
50732-02-0
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 (CCCCCC (CCC) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C31H52N7O18P3S
Molecular Weight
935.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Oxodecanoyl-CoA
CAS Number50732-02-0
PubChem CID157009025
IUPAC NameS-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-oxodecanethioate
Molecular FormulaC31H52N7O18P3S
Molecular Weight935.8
XLogP-4
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count28
Heavy Atom Count60
Formal Charge0
Complexity1600
SMILES
CCCC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C31H52N7O18P3S/c1-4-8-19(39)9-6-5-7-10-22(41)60-14-13-33-21(40)11-12-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)
InChIKey
AFHNRHOVFYWILB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Oxodecanoyl-CoA
CAS: 50732-02-0
CID: 157009025
Formula: C31H52N7O18P3S
MW: 935.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight935.8
XLogP3-4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count28
Exact Mass935.23024000
Monoisotopic Mass935.23024000
Topological Polar Surface Area406 Ų
Heavy Atom Count60
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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