CAS 5776-58-9 acryloyl-CoA (HCID 9543026)

基本情報

CAS: 5776-58-9
標準SMILES: C=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: POODSGUMUCVRTR-IEXPHMLFSA-N
分子式: C24H38N7O17P3S
平均分子量: 821.6 g/mol

概要

Acryloyl-CoA is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a monounsaturated fatty acyl-CoA and a 2-enoyl-CoA. It is functionally related to a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-).

名称と識別子

優先名称: acryloyl-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] prop-2-enethioate
現地名: アクリロイル-コエンザイムA
英語名: Acryloyl-CoA
分子式: C24H38N7O17P3S
分子量: 821.58

名称と別名

Acryloyl-CoAAcryloyl-coenzyme A5776-58-9Coenzyme A, S-2-propenoateCoenzyme A, acryloyl-Propenoyl-CoAPV7BP6Q8B6CHEBI:15513S-[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] prop-2-enethioate3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-(prop-2-enoylsulfanyl)ethyl)amino)propyl)amino)butyl) 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) prop-2-enethioate

名称をさらに表示

アクリロイルCoAアクリロイル-コエンザイムAアクリリル-CoAアクリリルCoA

物性

構造計算による物性

XLogP: -5
極性表面積: 389 Å²
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: 52
形式電荷: 0
複雑度: 1,430

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]

Physical DescriptionSolid

物理化学的性質

比重(密度): 1.86 · 1.86±0.1 g/cm3(Predicted)
酸解離定数(Pka): 1.16 · 1.16±0.50(Predicted)
InChIKey: BXZZJHDELFYRBE-IEXPHMLFSA-N
SMILES: SCCNC(=O)CCNC(=O)[C@H](OC(=O)C=C)C(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](O)[C@@H]1OP(=O)(O)O)(C)C

化学と産業

薬理情報

Cellular LocationsExtracellular

Metabolite PathwaysMalonic Aciduria

サプライヤー12 社

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化合物ノート

読み込み中…

アクリロイル-コエンザイムA