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Oleoyl coenzyme A

CAT: 0024-sc-286621ASize: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-286621ASize:25 mg
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CAS Number
1716-06-9

Chemical Information

Oleoyl-CoA

Oleoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a coenzyme A. It is a conjugate acid of an oleoyl-CoA(4-).

CAS Number1716-06-9
PubChem CID5497111
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] (Z)-octadec-9-enethioate
Molecular FormulaC39H68N7O17P3S
Molecular Weight1032.0
XLogP1.8
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Heavy Atom Count67
Formal Charge0
Complexity1700
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
XDUHQPOXLUAVEE-BPMMELMSSA-N
Chemical Structure
2D Structure
2D structure of Oleoyl-CoA
CAS: 1716-06-9
CID: 5497111
Formula: C39H68N7O17P3S
MW: 1032.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1032.0
XLogP31.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Exact Mass1031.36052589
Monoisotopic Mass1031.36052589
Topological Polar Surface Area389 Ų
Heavy Atom Count67
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TCL-00059-01Oleoyl coenzyme A
HY-109591DOleoyl coenzyme A (sodium)
MBS5820177Oleoyl coenzyme A lithium
OR1038354Oleoyl coenzyme A (lithium)
GTR19279336-01Oleoyl coenzyme A sodium
HY-109591BOleoyl Coenzyme A (triammonium)
NO159042-01Oleoyl coenzyme A lithium salt
HY-109591SOleoyl coenzyme A-13C18 (lithium)
296370-01Oleoyl Coenzyme A Potassium Salt
241098-01Oleoyl coenzyme A ≥92% (TLC)

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