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Oleoyl coenzyme A lithium

CAT: 0931-T78511-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T78511-01Size:5 mg
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CAS Number
188824-37-5
Target
Lipoxygenase
Related Pathways
Metabolism
Bioactivity
Oleoyl coenzyme A lithium (Oleoyl-CoA lithium) is an oleic acid and coenzyme A thioester, an efficient h15-LOX-2 allosteric inhibitor that inhibits h12-LOX and h15-LOX-2. It is used in the study of metabolic and cardiovascular diseases.
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1OP(O)([O-])=O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(CCCCCCC/C=C\CCCCCCCC)=O)=O)=O)(O)=O)(O)=O)N2C3=NC=NC(N)=C3N=C2.[Li+]
Molecular Formula
C39H67LiN7O17P3S
Molecular Weight
1037.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oleoyl coenzyme A lithium salt

See also: Oleoyl-CoA (annotation moved to); oleyl-CoA (annotation moved to).

CAS Number188824-37-5
PubChem CID117072678
IUPAC Nametetralithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(Z)-octadec-9-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
Molecular FormulaC39H64Li4N7O17P3S
Molecular Weight1055.8
Topological Polar Surface Area400
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Heavy Atom Count71
Formal Charge0
Complexity1680
SMILES
[Li+].[Li+].[Li+].[Li+].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.4Li/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);;;;/q;4*+1/p-4/b12-11-;;;;/t28-,32-,33-,34+,38-;;;;/m1..../s1
InChIKey
OITFSDVCTCHDHP-FGBQLYJKSA-J
Chemical Structure
2D Structure
2D structure of Oleoyl coenzyme A lithium salt
CAS: 188824-37-5
CID: 117072678
Formula: C39H64Li4N7O17P3S
MW: 1055.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1055.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Exact Mass1055.3932395
Monoisotopic Mass1055.3932395
Topological Polar Surface Area400 Ų
Heavy Atom Count71
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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CatalogName
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