基本情報
- 標準SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C- InChIKey
WBWWGRHZICKQGZ-UHFFFAOYSA-N- 分子式
- C26H45NO7S
- 平均分子量
- 515.7 g/mol
- 単同位体質量
- 515.29167395
名称と識別子
- 優先名称
- 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
- IUPAC
- 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
名称と別名
Tauroallocholic acid2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acidN-cholyltaurineSCHEMBL10231927DTXSID90861647CHEBI:183108CKA03090AKOS0348320092-[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]ethane-1-sulfonic acid2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulonic acid
データベース識別子
- PubChem CID
- 5247
- DTXSID
DTXSID90861647- ChEBI
CHEBI:183108
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 153 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 7
- 回転可能結合数
- 7
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 891
関連反応
2 件
化合物ノート
読み込み中…