3-ヒドロキシブチリルCoA

3-Hydroxybutyryl-coa

HCID 644065CAS 2871-66-1

部分構造検索類似構造を探す

基本情報

標準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
分子式: C25H42N7O18P3S
平均分子量: 853.6 g/mol
単同位体質量: 853.15198968

名称と識別子

優先名称: 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
現地名: 3-ヒドロキシブチリルCoA
英語名: [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
分子式: C25H42N7O18P3S
分子量: 0

名称と別名

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

名称をさらに表示

3-ヒドロキシブチリル-CoA3-ヒドロキシブチリルCoA{[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({ヒドロキシ[(3R)-3-ヒドロキシ-3-{[2-({2-[(3-ヒドロキシブタノイル)スルファニル]エチル}カルバモイル)エチル]カルバモイル}-2,2-ジメチルプロポキシ]ホスホリル}オキシ)ホスホリル]オキシ}メチル)オキソラン-3-イル]オキシ}ホスホン酸S-(3-ヒドロキシブチリル)補酵素Aβ-ヒドロキシブチリル-CoAβ-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

データベース識別子

CAS: 2871-66-1
PubChem CID: 644065
DTXSID: DTXSID90951355
ChEBI: CHEBI:37050
Nikkaji: J1.124.221I

物性

構造計算による物性

XLogP: -5.9
極性表面積: 409 Å²
水素結合供与体数: 10
水素結合受容体数: 23
回転可能結合数: 22
重原子数: 54
形式電荷: 0
複雑度: 1,450

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