Pivalyl-Coenzyme A
基本情報
- CAS
137415-16-8- 標準SMILES
CC(C)(C)C(=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
FCMKBHDFOPWWQK-NDZSKPAWSA-N- 分子式
- C26H44N7O17P3S
- 平均分子量
- 851.7 g/mol
- 単同位体質量
- 851.17272513
概要
Pivaloyl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has a role as a xenobiotic metabolite and a rat metabolite. It is a saturated fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It is functionally related to a pivalic acid. It is a conjugate acid of a pivaloyl-CoA(4-).
名称と識別子
- 優先名称
- Pivalyl-Coenzyme A
- 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] 2,2-dimethylpropanethioate
- 英語名
- Coenzyme A, S-(2,2-dimethylpropanoate)
- 分子式
- C26H44N7O17P3S
- 分子量
- 851.65
名称と別名
Pivalyl-Coenzyme APivaloyl-CoA137415-16-8Pivalyl-CoA2,2-dimethylpropanoyl-CoAS-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 2,2-dimethylpropanethioate2,2-dimethylpropionyl-CoAorb3144786SCHEMBL7524149SCHEMBL30508930SCHEMBL30508932CHEBI:137545
名称をさらに表示
Coenzyme A derivative impurity 15Pivaloyl-CoAAbsolute stereochemistryCoenzyme A, S-(2,2-dimethylpropanoate)
DTXSID201046750TYD-04130Pivalyl-CoA; (Acyl-CoA); [M+H]+;Q274554213'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(2,2-dimethylpropanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)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] 2,2-dimethylpropanethioateS-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2,2-dimethylpropanethioate (non-preferred name)
物性
構造計算による物性
- XLogP
- -4.2
- 極性表面積
- 389 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 22
- 回転可能結合数
- 21
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,470
物理化学的性質
- 比重(密度)
- 1.78 · 1.78±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.16 · 1.16±0.50(Predicted)
関連反応
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