2-[(3α-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

Taurolithocholic Acid

HCID 439763

基本情報

CAS: 516-90-5
標準SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
分子式: C26H45NO5S
平均分子量: 483.7 g/mol
単同位体質量: 483.30184454

概要

Taurolithocholic acid is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a bile acid taurine conjugate and a monocarboxylic acid amide. It is functionally related to a lithocholic acid. It is a conjugate acid of a taurolithocholate.

名称と識別子

優先名称: Taurolithocholic Acid
IUPAC: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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: 2-[(3α-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
英語名: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
分子式: C26H45NO5S
分子量: 483.7

名称と別名

TAUROLITHOCHOLIC ACID516-90-5LithocholyltaurineDTXSID209659252-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 acidCHEBI:36259N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurineAcid, TaurolithocholicLithocholate, TaurineEthanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl)amino)-2-(((4R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 acidRefChem:389301

名称をさらに表示

リトコリルタウリンN-(3α-ヒドロキシ-24-オキソ-5β-コラン-24-イル)タウリンタウロリトコール酸2-[(3α-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Apigenine Impurity 6Cholic acid Impurity 72Taurolithocholic Acid D8Taurodeoxycholic Acid Impurity 3Taurolithocholic Acid MaxSpec? StandardN-(3α-Hydroxy-24-oxo-5β-cholan-24-yl)taurine5β-CHOLANIC ACID-3α-OL N-(2-SULPHOETHYL)-AMIDE

DTXCID601393579TaurolithocholateTLCAtaurolithocholic acid-3-sulphate2-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acidCHEMBL408701Lithocholic acid taurine conjugateTAUROLITHOCHOLIC ACID(TLCA)

データベース識別子

CAS: 516-90-5
PubChem CID: 439763
DTXSID: DTXSID20965925
ChEMBL: CHEMBL408701
ChEBI: CHEBI:36259
Nikkaji: J337.752K

物性

構造計算による物性

XLogP: 4.9
極性表面積: 112 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 33
形式電荷: 0
複雑度: 825

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]

Melting Point212 - 213 °C

Physical DescriptionSolid

Collision Cross Section · 5 件

212.4 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Bile Acids]

204.62 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

213.1 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

206.4 Å² [M-H]- [CCS Type: DT; Method: single field calibrated]

206.5 Å² [M-H]-

物理化学的性質

融点: 212 · 212-213 °C
比重(密度): 1.0476 · 1.0476 (rough estimate)
屈折率: 1.565 · 1.5650 (estimate)
貯蔵温度: -20 °C · -20°C
外見: powder
酸解離定数(Pka): 1.42 · 1.42±0.50(Predicted)
色: Colorless to light yellow

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

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 LocationsGall Bladder

Cellular LocationsExtracellular

Metabolite Pathways27-Hydroxylase Deficiency

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