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3-Hydroxy-5-oxohexanoyl-CoA

CAT: 0013-GTR19253739-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253739-01Size:50 mg
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Description
3-Hydroxy-5-oxohexanoyl-CoA (3-Hydroxy-5-oxohexanoyl-coenzyme A) is an oxo- and hydroxy-substituted fatty acyl-CoA.
CAS Number
1245946-52-4
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 (CC (CC (C) =O) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C27H44N7O19P3S
Molecular Weight
895.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Hydroxy-5-oxohexanoyl-CoA

3-hydroxy-5-oxohexanoyl-CoA is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has a role as a mouse metabolite. It is a hydroxy fatty acyl-CoA and an oxo-fatty acyl-CoA. It is functionally related to a hexanoyl-CoA and a 3-hydroxy-5-oxohexanoic acid.

CAS Number1245946-52-4
PubChem CID9543236
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] 3-hydroxy-5-oxohexanethioate
Molecular FormulaC27H44N7O19P3S
Molecular Weight895.7
XLogP-6.7
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Heavy Atom Count57
Formal Charge0
Complexity1560
SMILES
CC(=O)CC(CC(=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/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1
InChIKey
LTOOEXBCTAXFSU-SNIDVWGTSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-5-oxohexanoyl-CoA
CAS: 1245946-52-4
CID: 9543236
Formula: C27H44N7O19P3S
MW: 895.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight895.7
XLogP3-6.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Exact Mass895.16255437
Monoisotopic Mass895.16255437
Topological Polar Surface Area426 Ų
Heavy Atom Count57
Formal Charge0
Complexity1560
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-CE008913-Hydroxy-5-oxohexanoyl-CoA
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