Basic information
- CAS
319440-43-2- Standard SMILES
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
WWEOGFZEFHPUAM-UHFFFAOYSA-N- Molecular formula
- C25H42N7O18P3S
- Average molar mass
- 853.6 g/mol
- Monoisotopic mass
- 853.15198968
Overview
(S)-3-Hydroxyisobutyryl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- 3-hydroxyisobutyryl-Coenzyme A
- IUPAC
- S-[2-[3-[[4-[[[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-2-methylpropanethioate
- English name
- S-[2-[3-[[4-[[[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-2-methylpropanethioate
- Molecular formula
- C25H42N7O18P3S
- Molecular weight
- 853.62
Names & synonyms
3-hydroxy-isobutyryl-CoA3-hydroxy-isobutyryl-coenzyme A3-hydroxyisobutyryl-Coenzyme ASCHEMBL177728813-Hydroxy-2-methylpropanoyl-Coenzyme A3-Hydroxy-2-methylpropionyl-Coenzyme A(S)-3-Hydroxyisobutyryl-CoAS-[(2S)-3-hydroxy-2-methylpropanoate]-CoACoenzyme A, S-[(2S)-3-hydroxy-2-methylpropanoate]S-[2-[3-[[4-[[[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-2-methylpropanethioate
Database identifiers
- CAS
319440-43-2- PubChem CID
- 88
Properties
Computed structural properties
- XLogP
- -5.8
- Topological polar surface area
- 409 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 22
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,450
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
Suppliers1 total
上海楷森生物科技有限公司17558870519 · [email protected]
Additional notes
DefinitionChEBI: (S)-3-hydroxyisobutyryl-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 (S)-3-hydroxyisobutyric acid. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It is functionally related to an isobutyryl-CoA and a (S)-3-hydroxyisobutyric acid. It is a conjugate acid of a (S)-3-hydroxyisobutyryl-CoA(4-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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