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)CCCC(=O)O- InChIKey
VGEBXBQECGWCRH-JXUSAFQPSA-N- 分子式
- C28H46N7O20P3S
- 平均分子量
- 925.7 g/mol
- 単同位体質量
- 925.17311905
名称と識別子
- 優先名称
- 3-Hydroxypimeloyl-CoA
- IUPAC
- 7-[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]-5-hydroxy-7-oxoheptanoic acid
名称と別名
3-Hydroxypimeloyl-CoA3-hydroxypimelyl-coenzyme A3-hydroxypimeloyl-coenzyme A3-Hydroxypimelyl-CoAS-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}148504-35-27-[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]-5-hydroxy-7-oxoheptanoic acidC06714SCHEMBL640164orb3022249CoA 7:1;O3
名称をさらに表示
CHEBI:15485VGEBXBQECGWCRH-JXUSAFQPSA-NLMFA07050224TXB-006963-Hydroxypimelyl-CoA; (Acyl-CoA); [M+H]+;Q270894693-hydroxypimeloyl-coenzyme A;3-hydroxypimelyl-coenzyme A;S-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A
データベース識別子
- PubChem CID
- 9543022
- ChEBI
CHEBI:15485- Nikkaji
- J979.013F
物性
構造計算による物性
- XLogP
- -6.1
- 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
- 26
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,600
関連反応
2 件
化合物ノート
読み込み中…