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2-Carboxypalmitoyl-CoA

CAT: 0013-GTR19253725-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253725-01Size:10 mg
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Description
2-Carboxypalmitoyl-CoA (2-Carboxypalmitoyl-coenzyme A) is a type of 2-carboxyacyl-coenzyme A.
CAS Number
2013545-48-5
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 (CCCCCCCCCCCCCC) C (O) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C38H66N7O19P3S
Molecular Weight
1049.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-carboxypalmitoyl-CoA

2-carboxypalmitoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-).

CAS Number2013545-48-5
PubChem CID86583486
IUPAC Name2-[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]ethylsulfanylcarbonyl]hexadecanoic acid
Molecular FormulaC38H66N7O19P3S
Molecular Weight1050.0
XLogP1.5
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count35
Heavy Atom Count68
Formal Charge0
Complexity1760
SMILES
CCCCCCCCCCCCCCC(C(=O)O)C(=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/C38H66N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(36(50)51)37(52)68-20-19-40-27(46)17-18-41-34(49)31(48)38(2,3)22-61-67(58,59)64-66(56,57)60-21-26-30(63-65(53,54)55)29(47)35(62-26)45-24-44-28-32(39)42-23-43-33(28)45/h23-26,29-31,35,47-48H,4-22H2,1-3H3,(H,40,46)(H,41,49)(H,50,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/t25?,26-,29-,30-,31+,35-/m1/s1
InChIKey
XUKMCVIPGKHZGR-QGGHQSAPSA-N
Chemical Structure
2D Structure
2D structure of 2-carboxypalmitoyl-CoA
CAS: 2013545-48-5
CID: 86583486
Formula: C38H66N7O19P3S
MW: 1050.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1050.0
XLogP31.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count35
Exact Mass1049.33470507
Monoisotopic Mass1049.33470507
Topological Polar Surface Area426 Ų
Heavy Atom Count68
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-CE005452-Carboxypalmitoyl-CoA
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HY-CE008122-Hydroxybutyryl-CoA
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