基本情報
- CAS
516-35-8- 標準SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
BHTRKEVKTKCXOH-BJLOMENOSA-N- 分子式
- C26H45NO6S
- 平均分子量
- 499.7 g/mol
- 単同位体質量
- 499.29675933
概要
Taurochenodeoxycholic acid is a bile acid taurine conjugate of chenodeoxycholic acid. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a chenodeoxycholic acid. It is a conjugate acid of a taurochenodeoxycholate.
名称と識別子
- 優先名称
- Taurochenodeoxycholic Acid
- IUPAC
- 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
- 現地名
- N-(2-スルホエチル)-3α,7α-ジヒドロキシ-5β-コラン-24-アミド
- 英語名
- Taurochenodeoxycholic acid
- 分子式
- C26H45NO6S
- 分子量
- 499.7
名称と別名
TAUROCHENODEOXYCHOLIC ACID516-35-8Taurochenodesoxycholic acidChenodeoxycholyltaurineTCDCAChenodeoxycholoyltaurineChenodeoxycholate, TaurineAcid, TaurochenodeoxycholicCHEBI:16525DTXSID101020121N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
名称をさらに表示
ケノデオキシタウロコール酸タウロケノデスオキシコール酸N-(2-スルホエチル)-3α,7α-ジヒドロキシ-5β-コラン-24-アミドタウロケノデオキシコール酸2-[(3α,7α-ジヒドロキシ-24-オキソ-5β-コラン-24-イル)アミノ]エタンスルホン酸ケノデオキシコリルタウリン2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-ジヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]ペンタンアミド]エタン-1-スルホン酸C05465Chenyltaurine12-DeoxycholyltaurineTaurochenodeoxycholic
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 132 Ų
- 水素結合供与体数
- 4
- 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
- 858
実験および物理化学的性質
Chemical ClassesBile Acids -> Quant Bile Acids
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Taurine conjugates [ST0504]
Physical DescriptionSolid
Collision Cross Section
207.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: Bile Acids]
205.39 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
221.75 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
207.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated]
221 Ų [M-H]-
物理化学的性質
- 融点
- 186 · 186-200°C
- 比重(密度)
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム、メタノール
- 外見
- 個体
- 酸解離定数(Pka)
- 1.42 · 1.42±0.50(Predicted)
- 色
- ホワイト～ペールベージュ
- InChIKey
- BHTRKEVKTKCXOH-ZNKJZDQHNA-N
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H225
化学と産業
薬理情報
Mechanism of Action
Chenodeoxycholic acid is a primary bile acid in the liver that combines with taurine to form the bile acid taurochenodeoxycholic acid. In the bile, taurochenodeoxycholic acid is either a sodium (most) or potassium salt. Taurochenodeoxycholic acid is normally produced in the liver, and its physiologic function as a bile salt is to emulsify lipids such as cholesterol in the bile. As a medication, taurochenodeoxycholic acid reduces cholesterol formation in the liver, and is likely used as a choleretic to increase the volume of bile secretion from the liver and as a cholagogue to increase bile discharge into the duodenum. The mechanism of action of taurochenodeoxycholic acid in inflammation and cancer has yet to be determined.
MeSH Pharmacological Classification
Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).
Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
Tissue LocationsPlacenta
Cellular LocationsExtracellular
Metabolite Pathways27-Hydroxylase Deficiency
応用分野
使用Taurochenodeoxycholic Acid is a bile acid conjugate and metabolite 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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