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Coenzyme A, Trilithium salt

CAT: 0013-GTR19240643-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240643-01Size:10 mg
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Description
Coenzyme A, Trilithium Salt, essential for cellular metabolism, fatty acid synthesis, citric acid cycle, enzymatic assays, and in vitro diagnostics.
CAS Number
18439-24-2
Product Name Alternative
CoA trilithium salt, CoA Li3
Purity
≥ 98%
Form
Lyophilized powder
Solubility
Soluble in water
Smiles
SCCNC (CCNC (C (C (C) (COP ([O-]) (OP ([O-]) (OCC (C (C1O) OP (O) ([O-]) =O) OC1N (C2=NC=N3) C=NC2=C3N) =O) =O) C) O) =O) =O.[Li+].[Li+].[Li+]
Molecular Formula
C21H33N7O16P3S · 3Li
Molecular Weight
767.53 g/mol (free acid basis)
Storage Conditions
-20°C
Notes
For research use only.
Other Product Names
Coenzyme A, Trilithium salt

Chemical Information

coenzyme a, trilithium salt
CAS Number18439-24-2
PubChem CID87641
IUPAC Nametrilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Molecular FormulaC21H33Li3N7O16P3S
Molecular Weight785.4
Topological Polar Surface Area356
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Heavy Atom Count51
Formal Charge0
Complexity1250
SMILES
[Li+].[Li+].[Li+].CC(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-])[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3/t11-,14-,15-,16+,20-;;;/m1.../s1
InChIKey
QSCBPHBAFBVXRK-FFKZSOHASA-K
Chemical Structure
2D Structure
2D structure of coenzyme a, trilithium salt
CAS: 18439-24-2
CID: 87641
Formula: C21H33Li3N7O16P3S
MW: 785.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight785.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count18
Exact Mass785.1397455
Monoisotopic Mass785.1397455
Topological Polar Surface Area356 Ų
Heavy Atom Count51
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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