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Phenylglyoxylyl-CoA

CAT: 0013-GTR19268593-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268593-01Size:50 mg
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Description
Phenylglyoxylyl-CoA (Phenylglyoxylyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
1420869-69-7
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (C (=O) C4=CC=CC=C4) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C29H40N7O18P3S
Molecular Weight
899.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Phenylglyoxylyl-CoA

Phenylglyoxylyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. It is functionally related to a coenzyme A and a phenylglyoxylic acid. It is a conjugate acid of a phenylglyoxylyl-CoA(4-).

CAS Number1420869-69-7
PubChem CID24820756
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxo-2-phenylethanethioate
Molecular FormulaC29H40N7O18P3S
Molecular Weight899.7
XLogP-4.1
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Heavy Atom Count58
Formal Charge0
Complexity1610
SMILES
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)NCCSC(=O)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1
InChIKey
FISPFQWSJIRGHD-SVHODSNWSA-N
Chemical Structure
2D Structure
2D structure of Phenylglyoxylyl-CoA
CAS: 1420869-69-7
CID: 24820756
Formula: C29H40N7O18P3S
MW: 899.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight899.7
XLogP3-4.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Exact Mass899.13633962
Monoisotopic Mass899.13633962
Topological Polar Surface Area406 Ų
Heavy Atom Count58
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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