3-Hydroxyisovaleryl-CoA

CAT: 0013-GTR19253763-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19253763-02Size:10 mg

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Description

3-Hydroxyisovaleryl-CoA (β-Hydroxyisovaleryl coenzyme A) is a derivative of coenzyme A.

CAS Number

6711-29-1

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 (C) (C) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O

Molecular Formula

C26H44N7O18P3S

Molecular Weight

867.65

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

3-Hydroxyisovaleryl-CoA

3-hydroxyisovaleryl-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 3-hydroxyisovaleric acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It is functionally related to a butyryl-CoA and a 3-hydroxyisovaleric acid. It is a conjugate acid of a 3-hydroxyisovaleryl-CoA(4-).

CAS Number	6711-29-1
PubChem CID	11966188
IUPAC Name	S-[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-3-methylbutanethioate
Molecular Formula	C26H44N7O18P3S
Molecular Weight	867.7
XLogP	-5.7
Topological Polar Surface Area	409
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	22
Heavy Atom Count	55
Formal Charge	0
Complexity	1490

SMILES

CC(C)(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/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1

InChIKey

PEVZKILCBDEOBT-CITAKDKDSA-N

Chemical Structure

2D Structure

CAS: 6711-29-1

CID: 11966188

Formula: C26H44N7O18P3S

MW: 867.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	867.7
XLogP3	-5.7
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	22
Exact Mass	867.16763975
Monoisotopic Mass	867.16763975
Topological Polar Surface Area	409 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1490
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
GTR19253193-01	2-Hydroxyisovaleryl-CoA
GTR19267322-01	3-Methylnonadecanoyl-CoA
GTR19267320-01	3-Methyltricosanoyl-CoA
GTR19267318-01	3-Oxohexadecanoyl-CoA
GTR19267314-01	3-Methyltetracosanoyl-CoA
GTR19267307-01	3-Nethylnonanoyl-CoA
GTR19267285-01	3-Hydroxytetracosanoyl-CoA
GTR19267277-01	3-Methylphenylalanine-CoA
GTR19267229-01	3-Methyldocosanoyl-CoA
GTR19267225-01	3-Methylheptadecanoyl-CoA

Alternative Products

Catalog	Name
HY-CE00902	3-Hydroxyisovaleryl-CoA
HY-CE00657	2-Hydroxyisovaleryl-CoA
HY-150776S	L-carnitine: CLO4, 3-hydroxyisovaleryl-d3
HY-CE01143	3-Oxooctanoyl-CoA
HY-CE01140	3-Methyltricosanoyl-CoA
HY-CE01135	3-Methylphenylalanine-CoA
HY-CE01132	3-Methyloctanoyl-CoA
HY-CE01124	3-Methylheptadecanoyl-CoA
HY-CE01121	3-Methylhenicosanoyl-CoA
HY-CE01115	3-Methyldecanoyl-CoA

3-Hydroxyisovaleryl-CoA

Chemical Information

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