Basic information
- CAS
2871-66-1- Standard SMILES
CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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
QHHKKMYHDBRONY-RMNRSTNRSA-N- Molecular formula
- C25H42N7O18P3S
- Average molar mass
- 853.6 g/mol
- Monoisotopic mass
- 853.15198968
Names & identifiers
- Preferred name
- 3-Hydroxybutyryl-coa
- IUPAC
- 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-hydroxybutanethioate
- English name
- [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(3-hydroxybutanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]-phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
- Molecular formula
- C25H42N7O18P3S
- Molecular weight
- 0
Names & synonyms
3-hydroxybutyryl-CoA3-Hydroxybutyryl-coenzyme Abeta-hydroxybutyryl-CoA2871-66-13-hydroxybutanoyl-CoAbeta-Hydroxybutyryl-coenzyme ACoenzyme A, 3-hydroxybutyryl-S-(3-hydroxybutyryl)-CoAS-(3-hydroxybutanoyl)-CoAS-(3-hydroxybutyryl)-coenzyme AS-(3-hydroxybutanoyl)-coenzyme AS-[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-hydroxybutanethioate
Show more names
β-hydroxybutyryl CoA[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(3-hydroxybutanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]-phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
CHEBI:37050S-(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-hydroxybutanethioateRefChem:94267(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy(3-hydroxy-3-((2-((2-(((3R)-3-hydroxybutanoyl)sulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)-2,2-dimethylpropoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acidCoenzyme A, S-(3-hydroxybutanoate)3-hydroxybutanoyl-coenzyme aCoA 4:0;OSCHEMBL60564
Database identifiers
- CAS
2871-66-1- PubChem CID
- 644065
- DTXSID
DTXSID90951355- ChEBI
CHEBI:37050- Nikkaji
- J1.124.221I
Properties
Computed structural properties
- XLogP
- -5.9
- 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
Chemistry & industry
Applications
Uses3-Hydroxybutyryl-CoA is a metabolite which can be found in mouse or E.coli, et al. 3-Hydroxybutyryl-CoA has a 3-hydroxybutanoyl as the S-acyl component, and is an intermediate in the fermentation of butyric acid, and in the metabolism of lysine and tryptophan[1].
Suppliers3 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 3-hydroxybutanoyl-CoA is a hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has a role as a mouse metabolite. It is a 3-hydroxyacyl-CoA and a hydroxybutanoyl-CoA. It is functionally related to a butyryl-CoA and a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).
Related reactions
1 records
Compound notes
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