基本情報
- CAS
7532-39-0- 標準SMILES
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1- InChIKey
ZIGIFDRJFZYEEQ-CECATXLMSA-N- 分子式
- C29H42N7O17P3S
- 平均分子量
- 885.7 g/mol
- 単同位体質量
- 885.15707506
概要
Phenylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. It has a role as a metabolite, a mouse metabolite and an Escherichia coli metabolite. It is functionally related to an acetyl-CoA and a phenylacetic acid. It is a conjugate acid of a phenylacetyl-CoA(4-).
名称と識別子
- 優先名称
- Phenylacetyl-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] 2-phenylethanethioate
- 現地名
- アデノシン3'-りん酸5'-[二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-(フェニルアセチルチオ)エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
- 英語名
- Phenylacetyl-CoA
- 分子式
- C29H42N7O17P3S
- 分子量
- 885.67
名称と別名
phenylacetyl-CoAS-[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-phenylethanethioateCHEBI:15537{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-phenylacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-((2-((2-((2-phenylacetyl)sulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acidS-(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-phenylethanethioateRefChem:1095027Phenylacetyl CoA7532-39-0Phenylacetyl coenzyme A
物性
構造計算による物性
- XLogP
- -4
- 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
- 22
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,530
実験および物理化学的性質
Physical DescriptionSolid
物理化学的性質
- 比重(密度)
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- 溶解性
- Methanol (Slightly), Water (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 1.16 · 1.16±0.50(Predicted)
- 色
- White to Off-White
- 安定性
- Hygroscopic
化学と産業
薬理情報
Cellular LocationsCytoplasm
Metabolite PathwaysPhenylalanine metabolism
応用分野
使用Phenylacetyl CoA is a derivative of Coenzyme A (C636400). Phenylacetyl CoA is utilized by the Bacillus Subtillis enzyme Sfp to transfer acyl phosphopantetheinyl moieties into the carrier protein substrate during the production of lipoheptapeptide antibiotic surfactin.
補足説明
定義ChEBI: An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid.
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