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Isopentadecanoyl-CoA

CAT: 0013-GTR19280504-01Size: 50 mgDry Ice: NoHazardous: No
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Description
Isopentadecanoyl-CoA (Isopentadecanoyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
170382-00-0
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 (CCCCCCCCCCCC (C) C) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C36H64N7O17P3S
Molecular Weight
991.92
Notes
For research use only.

Chemical Information

isopentadecanoyl-CoA

Isopentadecanoyl-CoA is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopentadecanoic acid. It is a saturated fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is functionally related to an isopentadecanoic acid. It is a conjugate acid of an isopentadecanoyl-CoA(4-).

CAS Number170382-00-0
PubChem CID49859706
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] 13-methyltetradecanethioate
Molecular FormulaC36H64N7O17P3S
Molecular Weight991.9
XLogP0.9
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Heavy Atom Count64
Formal Charge0
Complexity1620
SMILES
CC(C)CCCCCCCCCCCC(=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/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1
InChIKey
TZHWAJXXUMOTBV-VTINEICCSA-N
Chemical Structure
2D Structure
2D structure of isopentadecanoyl-CoA
CAS: 170382-00-0
CID: 49859706
Formula: C36H64N7O17P3S
MW: 991.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.9
XLogP30.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Exact Mass991.32922577
Monoisotopic Mass991.32922577
Topological Polar Surface Area389 Ų
Heavy Atom Count64
Formal Charge0
Complexity1620
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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