基本情報
- 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)CC(O)CCC(=O)O- InChIKey
OTEACGAEDCIMBS-FOLKQPSDSA-N- 分子式
- C27H44N7O20P3S
- 平均分子量
- 911.7 g/mol
- 単同位体質量
- 911.15746899
概要
3-hydroxyadipyl-CoA is an acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid. It is a conjugate acid of a 3-hydroxyadipyl-CoA(5-).
名称と識別子
- 優先名称
- 3-hydroxyadipyl-CoA
- IUPAC
- 6-[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]ethylsulfanyl]-4-hydroxy-6-oxohexanoic acid
名称と別名
3-hydroxyadipyl-CoA3-hydroxyadipoyl-CoA3-hydroxyadipoyl-coenzyme AS-(5-carboxy-3-hydroxypentanoyl)-CoAS-(5-carboxy-3-hydroxypentanoyl)-coenzyme A25157-96-43'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}SCHEMBL217525orb3022340SCHEMBL29399606CHEBI:71038DTXSID701343646
名称をさらに表示
LMFA07050211TXB-006056-((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)thio)-4-hydroxy-6-oxohexanoic acidCID9543337; (Acyl-CoA); [M+H]+;Q271392683-hydroxyadipoyl-CoA;3-hydroxyadipoyl-coenzyme A;S-(5-carboxy-3-hydroxypentanoyl)-CoA;S-(5-carboxy-3-hydroxypentanoyl)-coenzyme A6-[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]ethylsulfanyl]-4-hydroxy-6-oxohexanoic acid
データベース識別子
- PubChem CID
- 9543337
- DTXSID
物性
構造計算による物性
- XLogP
- -6.5
- 極性表面積
- 446 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 25
- 回転可能結合数
- 25
- 重原子数
- 58
- 形式電荷
- 0
- 複雑度
- 1,580
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…