Isovaleryl-CoA
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-methylbutanethioate
Molecular Identity
Isovaleryl-CoA
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-methylbutanethioate
PubChem CID: 165435
Isovaleryl-CoA is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It is a methylbutanoyl-CoA and a short-chain fatty acyl-CoA. It is functionally related to a butyryl-CoA and an isovaleric acid. It is a conjugate acid of an isovaleryl-CoA(4-).
2D Structure
Properties
C26H44N7O17P3S
Molecular Formula
851.70
Molecular Weight
g/mol
851.1727
Exact Mass
Da
-4.3
XLogP
Drug-like (Lipinski: < 5)
389
TPSA
May have limited oral absorption
9
H-Bond Donors
22
H-Bond Acceptors
1450
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)OIsomeric SMILES
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)OSynonyms(20)
isovaleryl-CoAisovaleryl-coenzyme A3-methylbutyryl-CoA6244-91-33-methylbutanoyl-CoA3-methylbutyryl-coenzyme A3-Methylbutanoyl-Coenzyme Abeta-Methylbutyryl-CoAbeta-methylbutanoyl-CoACoenzyme A, isovaleryl-beta-methylbutyryl-coenzyme Abeta-methylbutanoyl-coenzyme AS-(3-methylbutanoate) coenzyme ACHEBI:15487DTXSID50978008
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Isovaleryl-CoA
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