3-Hydroxyisobutyryl-CoA
Basic information
- Standard SMILES
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
WWEOGFZEFHPUAM-VRQRJWBYSA-N- Molecular formula
- C25H42N7O18P3S
- Average molar mass
- 853.6 g/mol
- Monoisotopic mass
- 853.15198968
Overview
3-Hydroxyisobutyryl-CoA has been reported in Homo sapiens with data available.
Names & identifiers
- Preferred name
- 3-Hydroxyisobutyryl-CoA
- IUPAC
- S-[2-[3-[[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-2-methylpropanethioate
Names & synonyms
3-Hydroxyisobutyryl-CoADTXSID501027517RefChem:1068004DTXCID601511692S-(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-methylpropanethioateSCHEMBL1514708Q2815991
Database identifiers
- PubChem CID
- 440205
- DTXSID
DTXSID501027517- Nikkaji
- J2.745.932C
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
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Related reactions
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Compound notes
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