3-Hydroxy-7-oxocholanoyltaurine
基本情報
- CAS
75808-01-4- 標準SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C- InChIKey
QNRIYEYAHVEGQJ-ANIRCPOUSA-N- 分子式
- C26H43NO6S
- 平均分子量
- 497.7 g/mol
- 単同位体質量
- 497.28110926
名称と識別子
- 優先名称
- 3-Hydroxy-7-oxocholanoyltaurine
- IUPAC
- 2-[[(4R)-4-[(3R,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
- 英語名
- 3-hydroxy-7-oxocholanoyltaurine
- 分子式
- C26H43NO6S
- 分子量
- 497.69
名称と別名
Tauro-3alpha-hydroxy-7-keto-5beta-cholanoic acid3-Hoct3alpha-Hydroxy-7-keto-5beta-cholanoyltaurineEthanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl)amino)-, (SP-4-2)-3 alpha-hydroxy-7-keto-5 beta-cholanoyltaurineRefChem:94214tauro-3 alpha-hydroxy-7-keto-5 beta-cholanoic acid3-Hydroxy-7-oxocholanoyltaurine2-[[(4R)-4-[(3R,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acidDTXSID609972053-Hydroxy-7-oxo-N-(2-sulfoethyl)cholan-24-imidic acid(8xi,9xi,14xi)-3alpha-Hydroxy-7-oxo-N-(2-sulfoethyl)-5beta-cholan-24-imidic acid
名称をさらに表示
Taurolithocholic Acid Impurity 13α-Hydroxy-7-oxocholanoyltaurineTaurodesoxycholic Acid Impurity 43α-hydroxy-7-carbonylcholanoyl-N-taurineLithocholic Acid RC 8Q: What is Lithocholic Acid RC 8 Q: What is the CAS Number of Lithocholic Acid RC 82-((R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid (Bile acid impurity)
データベース識別子
- CAS
75808-01-4- PubChem CID
- 195866
- DTXSID
DTXSID60997205
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 129 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 7
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 899
物理化学的性質
- 比重(密度)
- 1.213 · 1.213±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 1.415 · 1.415±0.50(predicted)
化学と産業
応用分野
使用7-Ketolithocholic Acid-taurine Conjugate is a bile acid conjugate and metabolite of Taurolithocholic Acid (T009100) with antiinflammatory activity. Taurochenodeoxycholic Acid has been shown to inhibit hepatocyte apoptosis through suppression of Bid translocation to mitochondria.
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