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Hexanoyl coenzyme A (lithium)

CAT: 0804-HY-166326Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-166326Size:1 Each
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Description
Hexanoyl coenzyme A (lithium) is an ester product.
CAS Number
369656-99-5
UNSPSC
12352211
Target
Biochemical Assay Reagents
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/hexanoyl-coenzyme-a-lithium.html
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(CCCCC)=O)=O)=O)(O)=O)(O)=O)N2C3=NC=NC(N)=C3N=C2.[Li]
Molecular Formula
C27H46LiN7O17P3S
Molecular Weight
872.62
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Coenzyme A, S-hexanoate, lithium salt
CAS Number369656-99-5
PubChem CID155289783
Molecular FormulaC27H46LiN7O17P3S
Molecular Weight872.6
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count24
Heavy Atom Count56
Formal Charge0
Complexity1450
SMILES
[Li].CCCCCC(=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/C27H46N7O17P3S.Li/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34;/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42);/t16-,20-,21-,22+,26-;/m1./s1
InChIKey
YBZVYKXECASUFK-SADZUWAPSA-N
Chemical Structure
2D Structure
2D structure of Coenzyme A, S-hexanoate, lithium salt
CAS: 369656-99-5
CID: 155289783
Formula: C27H46LiN7O17P3S
MW: 872.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count24
Exact Mass872.20437863
Monoisotopic Mass872.20437863
Topological Polar Surface Area389 Ų
Heavy Atom Count56
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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