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28:0 Coenzyme A ammonium

CAT: 0931-TYD-04203-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-04203-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2260795-80-8
Target
Others
Related Pathways
Others
Bioactivity
The compound 28:0 Coenzyme A ammonium is a saturated fatty acid acyl-CoA.
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(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)=O)=O)([O-])=O)([O-])=O)N2C3=NC=NC(N)=C3N=C2.[NH4+].[NH4+].[NH4+]
Molecular Formula
C49H99N10O17P3S
Molecular Weight
1225.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octacosanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
CAS Number2260795-80-8
PubChem CID172897764
IUPAC Nametriazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octacosanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Molecular FormulaC49H99N10O17P3S
Molecular Weight1225.4
Topological Polar Surface Area400
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count46
Heavy Atom Count80
Formal Charge0
Complexity1810
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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.[NH4+].[NH4+].[NH4+]
InChI
InChI=1S/C49H90N7O17P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56;;;/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64);3*1H3/t38-,42-,43-,44+,48-;;;/m1.../s1
InChIKey
QCTDHVGBEKYFJL-JXPXRGLYSA-N
Chemical Structure
2D Structure
2D structure of triazanium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octacosanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
CAS: 2260795-80-8
CID: 172897764
Formula: C49H99N10O17P3S
MW: 1225.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1225.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count46
Exact Mass1224.61232389
Monoisotopic Mass1224.61232389
Topological Polar Surface Area400 Ų
Heavy Atom Count80
Formal Charge0
Complexity1810
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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Alternative Products

CatalogName
GTR19268646-0128:0 Coenzyme A ammonium
HY-N1580428:0 Coenzyme A (ammonium)
HY-N1582130:0 Coenzyme A (ammonium)
GTR19266222-0130:0 Coenzyme A ammonium
ZGB81284-01Lauroyl coenzyme A ammonium
GTR19268691-01Azo Coenzyme A ammonium
HY-N15805Azo Coenzyme A (ammonium)
ZGB81287-01Stearoyl coenzyme A ammonium
CJB04348-01Tetradecyl coenzyme A (ammonium salt)
HY-W855075AMethyl coenzyme M (ammonium)

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