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2-Hydroxyhexanoyl-CoA

CAT: 0013-GTR19253621-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253621-01Size:10 mg
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Description
2-Hydroxyhexanoyl-CoA (2-Hydroxyhexanoyl-coenzyme A) is a hydroxylated fatty acyl-CoA.
CAS Number
1870838-75-7
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 (CCCC) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C27H46N7O18P3S
Molecular Weight
881.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-hydroxyhexanoyl-CoA

2-hydroxyhexanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to a 2-hydroxyhexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoyl-CoA(4-).

CAS Number1870838-75-7
PubChem CID117967467
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-hydroxyhexanethioate
Molecular FormulaC27H46N7O18P3S
Molecular Weight881.7
XLogP-4.5
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Heavy Atom Count56
Formal Charge0
Complexity1480
SMILES
CCCCC(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)O
InChI
InChI=1S/C27H46N7O18P3S/c1-4-5-6-15(35)26(40)56-10-9-29-17(36)7-8-30-24(39)21(38)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,35,37-38H,4-12H2,1-3H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15?,16-,19-,20-,21+,25-/m1/s1
InChIKey
FWPHMBHGUDAPRV-XGGCCDIMSA-N
Chemical Structure
2D Structure
2D structure of 2-hydroxyhexanoyl-CoA
CAS: 1870838-75-7
CID: 117967467
Formula: C27H46N7O18P3S
MW: 881.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight881.7
XLogP3-4.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Exact Mass881.18328981
Monoisotopic Mass881.18328981
Topological Polar Surface Area409 Ų
Heavy Atom Count56
Formal Charge0
Complexity1480
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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