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Palmitoyl coenzyme A lithium

CAT: 0926-NP180104-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-NP180104-01Size:1 mg
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CAS Number
188174-64-3
Smiles
CCCCCCCCCCCCCCCC (SCCNC (CCNC ([C@@H] (C (COP ([O]) (OP (O) (OC[C@@H]1[C@H] ([C@H] ([C@@H] (O1) N2C=NC3=C2N=CN=C3N) O) OP (O) (O) =O) =O) =O) (C) C) O) =O) =O) =O
Molecular Formula
C37H66N7O17P3S•Lix
Controlled
No

Chemical Information

n-Hexadecanoyl coenzyme a lithium salt

See also: Coenzyme A (annotation moved to); palmitoyl CoA (annotation moved to).

CAS Number188174-64-3
PubChem CID71308765
IUPAC Namelithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-hexadecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
Molecular FormulaC37H65LiN7O17P3S
Molecular Weight1011.9
Topological Polar Surface Area392
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Heavy Atom Count66
Formal Charge0
Complexity1640
SMILES
[Li+].CCCCCCCCCCCCCCCC(=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/C37H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44;/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52);/q;+1/p-1/t26-,30-,31-,32+,36-;/m1./s1
InChIKey
BSAYABVAJQBKKB-NNGKVBCISA-M
Chemical Structure
2D Structure
2D structure of n-Hexadecanoyl coenzyme a lithium salt
CAS: 188174-64-3
CID: 71308765
Formula: C37H65LiN7O17P3S
MW: 1011.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1011.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Exact Mass1011.35305423
Monoisotopic Mass1011.35305423
Topological Polar Surface Area392 Ų
Heavy Atom Count66
Formal Charge0
Complexity1640
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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